11687
-OEChem-12090803252D
55 58 0 1 0 0 0 0 0999 V2000
8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9229 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0622 1.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6610 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9229 0.1062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -1.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2229 -1.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 1.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2046 0.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2329 -0.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9828 3.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6632 2.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 6 0 0 0
1 48 1 0 0 0 0
14 2 1 6 0 0 0
2 52 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 1 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 6 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 1 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 6 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 1 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11687
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
667
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgBEBYAAQAAQAAEoAAJAQOI6PSPgAAAAAAAAACAAAQAACAAAYAADCAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,16R,17S)-17-ethanoyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
> <PUBCHEM_NIST_INCHI>
InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
> <PUBCHEM_CACTVS_XLOGP>
2.6
> <PUBCHEM_EXACT_MASS>
346.214409
> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4
> <PUBCHEM_MOLECULAR_WEIGHT>
346.4605
> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O
> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
> <PUBCHEM_CACTVS_TPSA>
74.6
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214409
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
10
> <PUBCHEM_BONDANNOTATIONS>
9 1 6
11 20 5
14 2 6
5 16 5
6 26 6
7 27 5
8 28 6
$$$$