(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C23H32O2S — CID 134128390

IUPAC(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCSCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H32O2S/c1-23-12-11-19-18-8-6-17(25-13-3-4-14-26-2)15-16(18)5-7-20(19)21(23)9-10-22(23)24/h6,8,15,19-21H,3-5,7,9-14H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyIGLOCPYPGVDMTR-JFYQVNSESA-N
MW372.57 g/mol
LogP5.63
Rot. Bonds6

About (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134128390) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID134128390
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCSCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H32O2S/c1-23-12-11-19-18-8-6-17(25-13-3-4-14-26-2)15-16(18)5-7-20(19)21(23)9-10-22(23)24/h6,8,15,19-21H,3-5,7,9-14H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyIGLOCPYPGVDMTR-JFYQVNSESA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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(+)-Estrone 3-methyl ether
CID 92895
17-Oxo-1,3,5(10)-triene-3,16alpha-diol diacetate
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Estradiol, diheptanoate
CID 165688
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 71717
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] formate
CID 10334856
(8R,9S,13S,14S)-2-Ethoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid amide
CID 11372800
3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 624988
CID 139433957
CID 139433957

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134128390) is (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CSCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IGLOCPYPGVDMTR-JFYQVNSESA-N. The full InChI is InChI=1S/C23H32O2S/c1-23-12-11-19-18-8-6-17(25-13-3-4-14-26-2)15-16(18)5-7-20(19)21(23)9-10-22(23)24/h6,8,15,19-21H,3-5,7,9-14H2,1-2H3/t19-,20-,21+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 372.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-(4-methylsulfanylbutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134128390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).