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

C28H36O2S — CID 57208229

IUPAC(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CO)CC[C@@H]23)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C28H36O2S/c1-18-15-21-23-10-9-19(16-29)27(23,2)13-11-24(21)28(3)14-12-25(30)22(26(18)28)17-31-20-7-5-4-6-8-20/h4-8,19,21,23-24,29H,1,9-17H2,2-3H3/t19?,21-,23-,24+,27+,28+/m0/s1
InChIKeyLRLYYXKITXEGLB-XDBYOZJCSA-N
MW436.66 g/mol
LogP6.46
Rot. Bonds4

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

(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57208229) has the molecular formula C28H36O2S and a molecular weight of 436.66 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57208229
Molecular FormulaC28H36O2S
Molecular Weight436.66 g/mol
Exact Mass436.24
IUPAC Name(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CO)CC[C@@H]23)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C28H36O2S/c1-18-15-21-23-10-9-19(16-29)27(23,2)13-11-24(21)28(3)14-12-25(30)22(26(18)28)17-31-20-7-5-4-6-8-20/h4-8,19,21,23-24,29H,1,9-17H2,2-3H3/t19?,21-,23-,24+,27+,28+/m0/s1
InChIKeyLRLYYXKITXEGLB-XDBYOZJCSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70628755
(6S,8R,9S,10S,13S,14S,17S)-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 70583598
(8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70544901
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
(8R,9S,10R,13S,14S,17S)-4-(benzylsulfanylmethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089137
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(methylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154130926
S-[(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624534

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57208229) is (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CO)CC[C@@H]23)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12.
What is the InChIKey of (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LRLYYXKITXEGLB-XDBYOZJCSA-N. The full InChI is InChI=1S/C28H36O2S/c1-18-15-21-23-10-9-19(16-29)27(23,2)13-11-24(21)28(3)14-12-25(30)22(26(18)28)17-31-20-7-5-4-6-8-20/h4-8,19,21,23-24,29H,1,9-17H2,2-3H3/t19?,21-,23-,24+,27+,28+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 436.66 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).