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

C30H37NO2 — CID 66959147

IUPAC3-[(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
SMILESCCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC#N
InChIInChI=1S/C30H37NO2/c1-3-22-18-26-23(19-28(22)33-20-21-8-5-4-6-9-21)10-11-25-24(26)12-15-29(2)27(25)13-16-30(29,32)14-7-17-31/h4-6,8-9,18-19,24-25,27,32H,3,7,10-16,20H2,1-2H3/t24-,25+,27-,29-,30-/m0/s1
InChIKeyZCLZYOLHPRWIQW-GKUJDVGKSA-N
MW443.63 g/mol
LogP6.72
Rot. Bonds6

About 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

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 (PubChem CID 66959147) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID66959147
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name3-[(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
SMILESCCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC#N
InChIInChI=1S/C30H37NO2/c1-3-22-18-26-23(19-28(22)33-20-21-8-5-4-6-9-21)10-11-25-24(26)12-15-29(2)27(25)13-16-30(29,32)14-7-17-31/h4-6,8-9,18-19,24-25,27,32H,3,7,10-16,20H2,1-2H3/t24-,25+,27-,29-,30-/m0/s1
InChIKeyZCLZYOLHPRWIQW-GKUJDVGKSA-N
XLogP6.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
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
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10135750
(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,17S)-2-methoxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 11284004
5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
CID 25171552
(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
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC#N.
What is the InChIKey of 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?
The InChIKey is ZCLZYOLHPRWIQW-GKUJDVGKSA-N. The full InChI is InChI=1S/C30H37NO2/c1-3-22-18-26-23(19-28(22)33-20-21-8-5-4-6-9-21)10-11-25-24(26)12-15-29(2)27(25)13-16-30(29,32)14-7-17-31/h4-6,8-9,18-19,24-25,27,32H,3,7,10-16,20H2,1-2H3/t24-,25+,27-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.63 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66959147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).