(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H40O3 — CID 70370751

IUPAC(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=Cc1ccc(C[C@]23CCC(=O)C=C2CC[C@@H]2[C@H]3CC[C@@]3(C)[C@H]2CCC3(O)CCCO)cc1
InChIInChI=1S/C30H40O3/c1-3-21-5-7-22(8-6-21)20-29-16-11-24(32)19-23(29)9-10-25-26-13-17-30(33,14-4-18-31)28(26,2)15-12-27(25)29/h3,5-8,19,25-27,31,33H,1,4,9-18,20H2,2H3/t25-,26-,27+,28-,29+,30?/m0/s1
InChIKeyIMUYXQJYLRQPNP-LNDWXZQLSA-N
MW448.65 g/mol
LogP5.89
Rot. Bonds6

About (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70370751) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70370751
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=Cc1ccc(C[C@]23CCC(=O)C=C2CC[C@@H]2[C@H]3CC[C@@]3(C)[C@H]2CCC3(O)CCCO)cc1
InChIInChI=1S/C30H40O3/c1-3-21-5-7-22(8-6-21)20-29-16-11-24(32)19-23(29)9-10-25-26-13-17-30(33,14-4-18-31)28(26,2)15-12-27(25)29/h3,5-8,19,25-27,31,33H,1,4,9-18,20H2,2H3/t25-,26-,27+,28-,29+,30?/m0/s1
InChIKeyIMUYXQJYLRQPNP-LNDWXZQLSA-N
XLogP5.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
(8R,9R,10S,13S,14S)-17-ethenyl-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70628981
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18396884
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
10-(chloromethyl)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 632389
(1S,9S,11S,12R,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(3-hydroxypropyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783856
[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 21121856
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18645960
(8R,9R,10R,13S,14S)-17-ethenyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70601580

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70370751) is (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=Cc1ccc(C[C@]23CCC(=O)C=C2CC[C@@H]2[C@H]3CC[C@@]3(C)[C@H]2CCC3(O)CCCO)cc1.
What is the InChIKey of (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IMUYXQJYLRQPNP-LNDWXZQLSA-N. The full InChI is InChI=1S/C30H40O3/c1-3-21-5-7-22(8-6-21)20-29-16-11-24(32)19-23(29)9-10-25-26-13-17-30(33,14-4-18-31)28(26,2)15-12-27(25)29/h3,5-8,19,25-27,31,33H,1,4,9-18,20H2,2H3/t25-,26-,27+,28-,29+,30?/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 448.65 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10-[(4-ethenylphenyl)methyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70370751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).