(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

C38H40O2 — CID 11692241

IUPAC(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
SMILESC[C@]12C[C@@H](c3ccccc3)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H40O2/c1-38-24-34(29-15-9-4-10-16-29)37-32-20-18-31(39-25-27-11-5-2-6-12-27)23-30(32)17-19-33(37)35(38)21-22-36(38)40-26-28-13-7-3-8-14-28/h2-16,18,20,23,33-37H,17,19,21-22,24-26H2,1H3/t33-,34-,35-,36-,37+,38-/m0/s1
InChIKeyMZSZXHLUPZGVMF-WRQFUQGOSA-N
MW528.74 g/mol
LogP9.10
Rot. Bonds7

About (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

(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 (PubChem CID 11692241) has the molecular formula C38H40O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11692241
Molecular FormulaC38H40O2
Molecular Weight528.74 g/mol
Exact Mass528.30
IUPAC Name(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
SMILESC[C@]12C[C@@H](c3ccccc3)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H40O2/c1-38-24-34(29-15-9-4-10-16-29)37-32-20-18-31(39-25-27-11-5-2-6-12-27)23-30(32)17-19-33(37)35(38)21-22-36(38)40-26-28-13-7-3-8-14-28/h2-16,18,20,23,33-37H,17,19,21-22,24-26H2,1H3/t33-,34-,35-,36-,37+,38-/m0/s1
InChIKeyMZSZXHLUPZGVMF-WRQFUQGOSA-N
XLogP9.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
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-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
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
(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
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
(8R,9S,13S,14S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 137465529

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](c3ccccc3)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is MZSZXHLUPZGVMF-WRQFUQGOSA-N. The full InChI is InChI=1S/C38H40O2/c1-38-24-34(29-15-9-4-10-16-29)37-32-20-18-31(39-25-27-11-5-2-6-12-27)23-30(32)17-19-33(37)35(38)21-22-36(38)40-26-28-13-7-3-8-14-28/h2-16,18,20,23,33-37H,17,19,21-22,24-26H2,1H3/t33-,34-,35-,36-,37+,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.74 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11692241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).