(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C24H32O2S — CID 99573540

IUPAC(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc(C2=CC3=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)s1
InChIInChI=1S/C24H32O2S/c1-23-12-10-15(20-7-9-22(26-3)27-20)14-16(23)4-5-17-18-6-8-21(25)24(18,2)13-11-19(17)23/h4,7,9,14,17-19,21,25H,5-6,8,10-13H2,1-3H3/t17-,18-,19-,21-,23-,24-/m0/s1
InChIKeyWGEUFSKQOAMPKS-QRPBXLKNSA-N
MW384.59 g/mol
LogP6.07
Rot. Bonds2

About (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 99573540) has the molecular formula C24H32O2S and a molecular weight of 384.59 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID99573540
Molecular FormulaC24H32O2S
Molecular Weight384.59 g/mol
Exact Mass384.21
IUPAC Name(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc(C2=CC3=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)s1
InChIInChI=1S/C24H32O2S/c1-23-12-10-15(20-7-9-22(26-3)27-20)14-16(23)4-5-17-18-6-8-21(25)24(18,2)13-11-19(17)23/h4,7,9,14,17-19,21,25H,5-6,8,10-13H2,1-3H3/t17-,18-,19-,21-,23-,24-/m0/s1
InChIKeyWGEUFSKQOAMPKS-QRPBXLKNSA-N
XLogP6.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
[(4S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 68781188
(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 162470501
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 99573540) is (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is COc1ccc(C2=CC3=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)s1.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is WGEUFSKQOAMPKS-QRPBXLKNSA-N. The full InChI is InChI=1S/C24H32O2S/c1-23-12-10-15(20-7-9-22(26-3)27-20)14-16(23)4-5-17-18-6-8-21(25)24(18,2)13-11-19(17)23/h4,7,9,14,17-19,21,25H,5-6,8,10-13H2,1-3H3/t17-,18-,19-,21-,23-,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 384.59 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 99573540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).