2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol

C34H40O3 — CID 14429692

IUPAC2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
SMILESC[C@]12C[C@H](CCO)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C34H40O3/c1-34-21-27(18-19-35)33-29-15-13-28(36-22-24-8-4-2-5-9-24)20-26(29)12-14-30(33)31(34)16-17-32(34)37-23-25-10-6-3-7-11-25/h2-11,13,15,20,27,30-33,35H,12,14,16-19,21-23H2,1H3/t27-,30-,31-,32-,33+,34-/m0/s1
InChIKeyNQMWSPPJGSEUHN-KVHLUJKDSA-N
MW496.69 g/mol
LogP7.32
Rot. Bonds8

About 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol

2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol (PubChem CID 14429692) has the molecular formula C34H40O3 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol.

Molecular Properties

Compound Name2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
PubChem CID14429692
Molecular FormulaC34H40O3
Molecular Weight496.69 g/mol
Exact Mass496.30
IUPAC Name2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
SMILESC[C@]12C[C@H](CCO)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C34H40O3/c1-34-21-27(18-19-35)33-29-15-13-28(36-22-24-8-4-2-5-9-24)20-26(29)12-14-30(33)31(34)16-17-32(34)37-23-25-10-6-3-7-11-25/h2-11,13,15,20,27,30-33,35H,12,14,16-19,21-23H2,1H3/t27-,30-,31-,32-,33+,34-/m0/s1
InChIKeyNQMWSPPJGSEUHN-KVHLUJKDSA-N
XLogP7.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol with MolForge

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Related Compounds

(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11226251
(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11307221
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90856822
3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
CID 11411261
2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 59410006
(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11650695
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 25209538
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
4-[(8S,9S,11S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]butan-1-ol
CID 10816933

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The IUPAC name of 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol (CID 14429692) is 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol.
What is the SMILES notation for 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The canonical SMILES for 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol is C[C@]12C[C@H](CCO)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1.
What is the InChIKey of 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The InChIKey is NQMWSPPJGSEUHN-KVHLUJKDSA-N. The full InChI is InChI=1S/C34H40O3/c1-34-21-27(18-19-35)33-29-15-13-28(36-22-24-8-4-2-5-9-24)20-26(29)12-14-30(33)31(34)16-17-32(34)37-23-25-10-6-3-7-11-25/h2-11,13,15,20,27,30-33,35H,12,14,16-19,21-23H2,1H3/t27-,30-,31-,32-,33+,34-/m0/s1.
What are the key properties of 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol has a molecular weight of 496.69 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol is sourced from PubChem (CID 14429692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).