(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

C27H32O2 — CID 15485194

IUPAC(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
SMILESCc1ccccc1/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C27H32O2/c1-18-5-3-4-6-19(18)11-15-27(29)16-13-25-24-9-7-20-17-21(28)8-10-22(20)23(24)12-14-26(25,27)2/h3-6,8,10-11,15,17,23-25,28-29H,7,9,12-14,16H2,1-2H3/b15-11+/t23-,24-,25+,26+,27+/m1/s1
InChIKeyVZPPEBRSGJFZTE-MMTIDCKJSA-N
MW388.55 g/mol
LogP6.00
Rot. Bonds2

About (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

(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 (PubChem CID 15485194) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15485194
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(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
SMILESCc1ccccc1/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C27H32O2/c1-18-5-3-4-6-19(18)11-15-27(29)16-13-25-24-9-7-20-17-21(28)8-10-22(20)23(24)12-14-26(25,27)2/h3-6,8,10-11,15,17,23-25,28-29H,7,9,12-14,16H2,1-2H3/b15-11+/t23-,24-,25+,26+,27+/m1/s1
InChIKeyVZPPEBRSGJFZTE-MMTIDCKJSA-N
XLogP6.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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
(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
(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
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
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is VZPPEBRSGJFZTE-MMTIDCKJSA-N. The full InChI is InChI=1S/C27H32O2/c1-18-5-3-4-6-19(18)11-15-27(29)16-13-25-24-9-7-20-17-21(28)8-10-22(20)23(24)12-14-26(25,27)2/h3-6,8,10-11,15,17,23-25,28-29H,7,9,12-14,16H2,1-2H3/b15-11+/t23-,24-,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.55 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15485194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).