(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C24H36N2O2S — CID 163069794

IUPAC(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCn1ccnc1SC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h12-13,16,18-20,28H,4-11,14-15H2,1-3H3/t16-,18-,19+,20-,22+,23-,24-/m1/s1
InChIKeyCPDBALYNZRPEBV-UPUQQHTKSA-N
MW416.63 g/mol
LogP4.86
Rot. Bonds3

About (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 163069794) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID163069794
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Name(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCn1ccnc1SC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h12-13,16,18-20,28H,4-11,14-15H2,1-3H3/t16-,18-,19+,20-,22+,23-,24-/m1/s1
InChIKeyCPDBALYNZRPEBV-UPUQQHTKSA-N
XLogP4.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163069795
17-hydroxy-2,10,13-trimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3776413
(10R,13S,17R)-3-methoxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 23932327
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99568857
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 2751561
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 163069794) is (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CPDBALYNZRPEBV-UPUQQHTKSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h12-13,16,18-20,28H,4-11,14-15H2,1-3H3/t16-,18-,19+,20-,22+,23-,24-/m1/s1.
What are the key properties of (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 416.63 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163069794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).