(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C41H46 — CID 102239530

IUPAC(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](c5ccc6ccccc6c5)CC[C@@]43C)[C@@H]1C[C@H](c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C41H46/c1-40-22-21-38-37(39(40)26-35(27-40)31-14-12-30(13-15-31)28-8-4-3-5-9-28)19-18-36-25-34(20-23-41(36,38)2)33-17-16-29-10-6-7-11-32(29)24-33/h3-17,24,34-39H,18-23,25-27H2,1-2H3/t34-,35+,36+,37-,38+,39+,40-,41+/m1/s1
InChIKeyRHUQWZLIQOYOAD-FJOCRHSLSA-N
MW538.82 g/mol
LogP11.42
Rot. Bonds3

About (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 102239530) has the molecular formula C41H46 and a molecular weight of 538.82 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID102239530
Molecular FormulaC41H46
Molecular Weight538.82 g/mol
Exact Mass538.36
IUPAC Name(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](c5ccc6ccccc6c5)CC[C@@]43C)[C@@H]1C[C@H](c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C41H46/c1-40-22-21-38-37(39(40)26-35(27-40)31-14-12-30(13-15-31)28-8-4-3-5-9-28)19-18-36-25-34(20-23-41(36,38)2)33-17-16-29-10-6-7-11-32(29)24-33/h3-17,24,34-39H,18-23,25-27H2,1-2H3/t34-,35+,36+,37-,38+,39+,40-,41+/m1/s1
InChIKeyRHUQWZLIQOYOAD-FJOCRHSLSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
(3R,8R,9S,10R,13S,14S)-N-tert-butyl-N,10,13-trimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine;(3R,5S,8R,9S,10S,13S,14S)-N-tert-butyl-N,10,13-trimethyl-17-naphthalen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;(3R,8S,9S,10R,13S,14S,17S)-N-tert-butyl-N,10,13-trimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;(3R,5S,8R,9S,10S,13S,14S,17S)-N-tert-butyl-N,10,13-trimethyl-17-naphthalen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
CID 158281846
(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine
CID 163541309
5-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindeno[1,2-b]carbazole
CID 166852252
5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166852239
(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162483817
methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate
CID 164672422
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-phenylphenyl)methanone
CID 121370984
(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 70845517
17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 153335338
12'-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 135258950
4-[4-(4,4-dimethylcyclohexyl)phenyl]-2,6-diphenylpyridine
CID 140825834

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 102239530) is (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](c5ccc6ccccc6c5)CC[C@@]43C)[C@@H]1C[C@H](c1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RHUQWZLIQOYOAD-FJOCRHSLSA-N. The full InChI is InChI=1S/C41H46/c1-40-22-21-38-37(39(40)26-35(27-40)31-14-12-30(13-15-31)28-8-4-3-5-9-28)19-18-36-25-34(20-23-41(36,38)2)33-17-16-29-10-6-7-11-32(29)24-33/h3-17,24,34-39H,18-23,25-27H2,1-2H3/t34-,35+,36+,37-,38+,39+,40-,41+/m1/s1.
What are the key properties of (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 538.82 g/mol, XLogP of 11.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-3-naphthalen-2-yl-16-(4-phenylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 102239530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).