(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C24H28O2S — CID 56950657

IUPAC(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)/C=C/c1ccsc1
InChIInChI=1S/C24H28O2S/c1-23-10-7-20-19-5-3-18(25)14-17(19)2-4-21(20)22(23)8-12-24(23,26)11-6-16-9-13-27-15-16/h3,5-6,9,11,13-15,20-22,25-26H,2,4,7-8,10,12H2,1H3/b11-6+/t20?,21?,22?,23-,24-/m0/s1
InChIKeyPQRKYRUCFYMUTR-UYLOHTQZSA-N
MW380.55 g/mol
LogP5.75
Rot. Bonds2

About (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 56950657) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID56950657
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Name(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)/C=C/c1ccsc1
InChIInChI=1S/C24H28O2S/c1-23-10-7-20-19-5-3-18(25)14-17(19)2-4-21(20)22(23)8-12-24(23,26)11-6-16-9-13-27-15-16/h3,5-6,9,11,13-15,20-22,25-26H,2,4,7-8,10,12H2,1H3/b11-6+/t20?,21?,22?,23-,24-/m0/s1
InChIKeyPQRKYRUCFYMUTR-UYLOHTQZSA-N
XLogP5.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
CID 11814231
CID 11814231
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10873278
(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-(2-methylphenyl)ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15485194
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 56950657) is (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)/C=C/c1ccsc1.
What is the InChIKey of (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PQRKYRUCFYMUTR-UYLOHTQZSA-N. The full InChI is InChI=1S/C24H28O2S/c1-23-10-7-20-19-5-3-18(25)14-17(19)2-4-21(20)22(23)8-12-24(23,26)11-6-16-9-13-27-15-16/h3,5-6,9,11,13-15,20-22,25-26H,2,4,7-8,10,12H2,1H3/b11-6+/t20?,21?,22?,23-,24-/m0/s1.
What are the key properties of (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 380.55 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 56950657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).