(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C25H38O — CID 54000996

IUPAC(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC=C[C@H](C)[C@H]1CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H38O/c1-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26-5)12-14-24(18,3)23(20)13-15-25(21,22)4/h6-8,16-17,20-23H,9-15H2,1-5H3/t17-,20?,21+,22?,23?,24-,25+/m0/s1
InChIKeyKLPIVCWDIVXEKX-SMJKBFACSA-N
MW354.58 g/mol
LogP6.92
Rot. Bonds3

About (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54000996) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54000996
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC=C[C@H](C)[C@H]1CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H38O/c1-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26-5)12-14-24(18,3)23(20)13-15-25(21,22)4/h6-8,16-17,20-23H,9-15H2,1-5H3/t17-,20?,21+,22?,23?,24-,25+/m0/s1
InChIKeyKLPIVCWDIVXEKX-SMJKBFACSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

[(10R,13R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169579
(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
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
(3R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921915
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102504580
10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790563
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70903416
(3S)-10,13-dimethyl-17-[(Z)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428693
17-[(E)-4-cyclohexylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790612
(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 87498601

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 54000996) is (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC=C[C@H](C)[C@H]1CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is KLPIVCWDIVXEKX-SMJKBFACSA-N. The full InChI is InChI=1S/C25H38O/c1-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26-5)12-14-24(18,3)23(20)13-15-25(21,22)4/h6-8,16-17,20-23H,9-15H2,1-5H3/t17-,20?,21+,22?,23?,24-,25+/m0/s1.
What are the key properties of (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 354.58 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54000996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).