(6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C92H104FN3O12S3 — CID 159988933

About (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 159988933) has the molecular formula C92H104FN3O12S3 and a molecular weight of 1559.05 g/mol. Its IUPAC name is (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 159988933
• Molecular Formula: C92H104FN3O12S3
• Molecular Weight: 1559.05 g/mol
• Exact Mass: 1557.68
• IUPAC Name: (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CSc1nccc2ccccc12.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2ccc3ccccc3n2)C2(C)C=CC(=O)C=C12.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2nccc3ccccc23)C2(C)C=CC(=O)C=C12
• InChI: InChI=1S/2C31H35NO4S.C30H34FNO4S/c1-18-14-22-23-9-12-31(36,26(35)17-37-28-21-7-5-4-6-19(21)10-13-32-28)30(23,3)16-25(34)27(22)29(2)11-8-20(33)15-24(18)29;1-18-14-21-22-11-13-31(36,26(35)17-37-27-9-8-19-6-4-5-7-24(19)32-27)30(22,3)16-25(34)28(21)29(2)12-10-20(33)15-23(18)29;1-27-12-9-20(33)15-19(27)7-8-23-22-10-13-29(36,28(22,2)16-24(34)30(23,27)31)25(35)17-37-26-21-6-4-3-5-18(21)11-14-32-26/h4-8,10-11,13,15,18,22-23,25,27,34,36H,9,12,14,16-17H2,1-3H3;4-10,12,15,18,21-22,25,28,34,36H,11,13-14,16-17H2,1-3H3;3-6,11,14-15,22-24,34,36H,7-10,12-13,16-17H2,1-2H3/t18-,22?,23?,25?,27?,29?,30?,31-;18-,21?,22?,25?,28?,29?,30?,31-;22?,23?,24-,27?,28?,29-,30-/m000/s1
• InChIKey: OGRTUEDVDDVZOY-DLFMQDMFSA-N
• XLogP: 15.53
• TPSA: 262.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.05
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 159988933) is (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CSc1nccc2ccccc12.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2ccc3ccccc3n2)C2(C)C=CC(=O)C=C12.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2nccc3ccccc23)C2(C)C=CC(=O)C=C12.

What is the InChIKey of (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is OGRTUEDVDDVZOY-DLFMQDMFSA-N. The full InChI is InChI=1S/2C31H35NO4S.C30H34FNO4S/c1-18-14-22-23-9-12-31(36,26(35)17-37-28-21-7-5-4-6-19(21)10-13-32-28)30(23,3)16-25(34)27(22)29(2)11-8-20(33)15-24(18)29;1-18-14-21-22-11-13-31(36,26(35)17-37-27-9-8-19-6-4-5-7-24(19)32-27)30(22,3)16-25(34)28(21)29(2)12-10-20(33)15-23(18)29;1-27-12-9-20(33)15-19(27)7-8-23-22-10-13-29(36,28(22,2)16-24(34)30(23,27)31)25(35)17-37-26-21-6-4-3-5-18(21)11-14-32-26/h4-8,10-11,13,15,18,22-23,25,27,34,36H,9,12,14,16-17H2,1-3H3;4-10,12,15,18,21-22,25,28,34,36H,11,13-14,16-17H2,1-3H3;3-6,11,14-15,22-24,34,36H,7-10,12-13,16-17H2,1-2H3/t18-,22?,23?,25?,27?,29?,30?,31-;18-,21?,22?,25?,28?,29?,30?,31-;22?,23?,24-,27?,28?,29-,30-/m000/s1.

What are the key properties of (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1559.05 g/mol, XLogP of 15.53, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159988933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).