(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H26O2S — CID 11301967

IUPAC(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O2S/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16,21H,3-9H2,1-2H3/t13-,14+,16-,20-/m0/s1
InChIKeyCCMAIFADJCJQDX-IDLUEMFASA-N
MW330.49 g/mol
LogP4.93
Rot. Bonds2

About (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 11301967) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID11301967
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O2S/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16,21H,3-9H2,1-2H3/t13-,14+,16-,20-/m0/s1
InChIKeyCCMAIFADJCJQDX-IDLUEMFASA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 11301967) is (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-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)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCSc1cc2c(cc1O)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)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CCMAIFADJCJQDX-IDLUEMFASA-N. The full InChI is InChI=1S/C20H26O2S/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16,21H,3-9H2,1-2H3/t13-,14+,16-,20-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 330.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11301967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).