(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C22H32O3S — CID 46197020

IUPAC(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CS(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C22H32O3S/c1-4-14-11-19-15(12-21(14)23)5-7-18-17(19)9-10-22(2)16(6-8-20(18)22)13-26(3,24)25/h11-12,16-18,20,23H,4-10,13H2,1-3H3/t16-,17+,18-,20+,22-/m1/s1
InChIKeyAPXURFRLZFHVEA-GNYGEYGVSA-N
MW376.56 g/mol
LogP4.47
Rot. Bonds3

About (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 46197020) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID46197020
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CS(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C22H32O3S/c1-4-14-11-19-15(12-21(14)23)5-7-18-17(19)9-10-22(2)16(6-8-20(18)22)13-26(3,24)25/h11-12,16-18,20,23H,4-10,13H2,1-3H3/t16-,17+,18-,20+,22-/m1/s1
InChIKeyAPXURFRLZFHVEA-GNYGEYGVSA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972059
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 58636533
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
[(13S,17S)-2-ethyl-13-methyl-17-(nitromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 71167187
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
CID 11163473
methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606
(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71524248

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 46197020) is (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CS(C)(=O)=O)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is APXURFRLZFHVEA-GNYGEYGVSA-N. The full InChI is InChI=1S/C22H32O3S/c1-4-14-11-19-15(12-21(14)23)5-7-18-17(19)9-10-22(2)16(6-8-20(18)22)13-26(3,24)25/h11-12,16-18,20,23H,4-10,13H2,1-3H3/t16-,17+,18-,20+,22-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 376.56 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46197020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).