(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H40O3S — CID 10885319

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CCC5=C(CSc6ccccc6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C30H40O3S/c1-28-16-14-26(31)22(19-34-20-7-5-4-6-8-20)24(28)10-9-21-23-11-12-27(30(3)32-17-18-33-30)29(23,2)15-13-25(21)28/h4-8,21,23,25,27H,9-19H2,1-3H3/t21-,23-,25-,27-,28-,29-/m0/s1
InChIKeySJESDDAIITTWGB-SGFQXBSMSA-N
MW480.71 g/mol
LogP7.06
Rot. Bonds4

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10885319) has the molecular formula C30H40O3S and a molecular weight of 480.71 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID10885319
Molecular FormulaC30H40O3S
Molecular Weight480.71 g/mol
Exact Mass480.27
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CCC5=C(CSc6ccccc6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C30H40O3S/c1-28-16-14-26(31)22(19-34-20-7-5-4-6-8-20)24(28)10-9-21-23-11-12-27(30(3)32-17-18-33-30)29(23,2)15-13-25(21)28/h4-8,21,23,25,27H,9-19H2,1-3H3/t21-,23-,25-,27-,28-,29-/m0/s1
InChIKeySJESDDAIITTWGB-SGFQXBSMSA-N
XLogP7.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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17a-Methyl-4-[(phenylthio)methyl]testosterone
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Androst-4-en-3-one, 17beta-hydroxy-4-[(phenylthio)methyl]-, acetate
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Phenylmercapto-4-pregnen-3,20-dione
CID 129737402
(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 14012843
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14300423
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15673972
4-Phenylthiomethylandrost-4-ene-3,17-dione
CID 15673976
17beta-Hydroxy-17alpha-methyl-6-methylene-4-(phenylthiomethyl)androst-4-en-3-one
CID 15679150
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15679152
(8S,11R,13S,14S)-11-(4-ethylsulfanylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 18637784

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 10885319) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1([C@H]2CC[C@H]3[C@@H]4CCC5=C(CSc6ccccc6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SJESDDAIITTWGB-SGFQXBSMSA-N. The full InChI is InChI=1S/C30H40O3S/c1-28-16-14-26(31)22(19-34-20-7-5-4-6-8-20)24(28)10-9-21-23-11-12-27(30(3)32-17-18-33-30)29(23,2)15-13-25(21)28/h4-8,21,23,25,27H,9-19H2,1-3H3/t21-,23-,25-,27-,28-,29-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 480.71 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10885319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).