(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

C30H38O3 — CID 91125285

IUPAC(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
SMILESCC(O)CCCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H38O3/c1-20(31)7-6-10-23-17-26-22(18-28(23)33-19-21-8-4-3-5-9-21)11-12-25-24(26)15-16-30(2)27(25)13-14-29(30)32/h3-5,8-9,17-18,20,24-25,27,31H,6-7,10-16,19H2,1-2H3/t20?,24-,25+,27-,30-/m0/s1
InChIKeyPEHPOHWEUAAQHI-DGHIVHMISA-N
MW446.63 g/mol
LogP6.39
Rot. Bonds7

About (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

(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 (PubChem CID 91125285) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91125285
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name(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
SMILESCC(O)CCCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H38O3/c1-20(31)7-6-10-23-17-26-22(18-28(23)33-19-21-8-4-3-5-9-21)11-12-25-24(26)15-16-30(2)27(25)13-14-29(30)32/h3-5,8-9,17-18,20,24-25,27,31H,6-7,10-16,19H2,1-2H3/t20?,24-,25+,27-,30-/m0/s1
InChIKeyPEHPOHWEUAAQHI-DGHIVHMISA-N
XLogP6.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(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)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90937716
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
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
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
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)CCCc1cc2c(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)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PEHPOHWEUAAQHI-DGHIVHMISA-N. The full InChI is InChI=1S/C30H38O3/c1-20(31)7-6-10-23-17-26-22(18-28(23)33-19-21-8-4-3-5-9-21)11-12-25-24(26)15-16-30(2)27(25)13-14-29(30)32/h3-5,8-9,17-18,20,24-25,27,31H,6-7,10-16,19H2,1-2H3/t20?,24-,25+,27-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91125285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).