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

C27H36O3S — CID 57104062

IUPAC(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C27H36O3S/c1-17-14-19-21-8-9-24(30)26(21,2)12-10-22(19)27(16-28)13-11-23(29)20(25(17)27)15-31-18-6-4-3-5-7-18/h3-7,17,19,21-22,24,28,30H,8-16H2,1-2H3/t17?,19-,21-,22+,24?,26-,27-/m0/s1
InChIKeySZNHKEKUPWEDFZ-ZVFNHBNQSA-N
MW440.65 g/mol
LogP5.26
Rot. Bonds4

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

(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57104062) has the molecular formula C27H36O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57104062
Molecular FormulaC27H36O3S
Molecular Weight440.65 g/mol
Exact Mass440.24
IUPAC Name(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C27H36O3S/c1-17-14-19-21-8-9-24(30)26(21,2)12-10-22(19)27(16-28)13-11-23(29)20(25(17)27)15-31-18-6-4-3-5-7-18/h3-7,17,19,21-22,24,28,30H,8-16H2,1-2H3/t17?,19-,21-,22+,24?,26-,27-/m0/s1
InChIKeySZNHKEKUPWEDFZ-ZVFNHBNQSA-N
XLogP5.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57104062) is (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-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 (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1C[C@@H]2[C@@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(CO)CCC(=O)C(CSc3ccccc3)=C12.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SZNHKEKUPWEDFZ-ZVFNHBNQSA-N. The full InChI is InChI=1S/C27H36O3S/c1-17-14-19-21-8-9-24(30)26(21,2)12-10-22(19)27(16-28)13-11-23(29)20(25(17)27)15-31-18-6-4-3-5-7-18/h3-7,17,19,21-22,24,28,30H,8-16H2,1-2H3/t17?,19-,21-,22+,24?,26-,27-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 440.65 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57104062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).