10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C29H40O — CID 129162669

IUPAC10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C)C1CCC2C3CC=C4CC(OCc5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C29H40O/c1-20(2)25-12-13-26-24-11-10-22-18-23(30-19-21-8-6-5-7-9-21)14-16-28(22,3)27(24)15-17-29(25,26)4/h5-10,23-27H,1,11-19H2,2-4H3
InChIKeyYYKPODWQNZOQDC-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.73
Rot. Bonds4

About 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 129162669) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID129162669
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(C)C1CCC2C3CC=C4CC(OCc5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C29H40O/c1-20(2)25-12-13-26-24-11-10-22-18-23(30-19-21-8-6-5-7-9-21)14-16-28(22,3)27(24)15-17-29(25,26)4/h5-10,23-27H,1,11-19H2,2-4H3
InChIKeyYYKPODWQNZOQDC-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118424283
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10852787
(9S,10R,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230579
[(2S)-1-phenylpropan-2-yl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 102018384
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11060092
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101234986
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 144634886

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 129162669) is 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=C(C)C1CCC2C3CC=C4CC(OCc5ccccc5)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is YYKPODWQNZOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O/c1-20(2)25-12-13-26-24-11-10-22-18-23(30-19-21-8-6-5-7-9-21)14-16-28(22,3)27(24)15-17-29(25,26)4/h5-10,23-27H,1,11-19H2,2-4H3.
What are the key properties of 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 404.64 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-3-phenylmethoxy-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 129162669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).