(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H32O2 — CID 91213641

IUPAC(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC=CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H32O2/c1-3-7-21-16-24-20(17-26(21)30-18-19-8-5-4-6-9-19)10-11-23-22(24)14-15-28(2)25(23)12-13-27(28)29/h3-6,8-9,16-17,22-23,25H,1,7,10-15,18H2,2H3/t22-,23+,25-,28-/m0/s1
InChIKeyWTJCUSFRIGCAKK-BITIWQMHSA-N
MW400.56 g/mol
LogP6.42
Rot. Bonds5

About (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 91213641) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID91213641
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC=CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H32O2/c1-3-7-21-16-24-20(17-26(21)30-18-19-8-5-4-6-9-19)10-11-23-22(24)14-15-28(2)25(23)12-13-27(28)29/h3-6,8-9,16-17,22-23,25H,1,7,10-15,18H2,2H3/t22-,23+,25-,28-/m0/s1
InChIKeyWTJCUSFRIGCAKK-BITIWQMHSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10787419
(8R,9S,13S,14S)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91125285
(8R,9S,13S,14S)-13-methyl-2-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23636241
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 46197573
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-bis(prop-2-enyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102312608
ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143202913
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
3-[(8R,9S,13S,14S,17R)-2-ethyl-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanenitrile
CID 66959147

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 91213641) is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C=CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WTJCUSFRIGCAKK-BITIWQMHSA-N. The full InChI is InChI=1S/C28H32O2/c1-3-7-21-16-24-20(17-26(21)30-18-19-8-5-4-6-9-19)10-11-23-22(24)14-15-28(2)25(23)12-13-27(28)29/h3-6,8-9,16-17,22-23,25H,1,7,10-15,18H2,2H3/t22-,23+,25-,28-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 400.56 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91213641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).