1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole

C31H37N3 — CID 157282556

IUPAC1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](n5ccnn5)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C31H37N3/c1-30-15-13-25(34-18-17-32-33-34)20-24(30)9-10-26-28-12-11-27(31(28,2)16-14-29(26)30)23-8-7-21-5-3-4-6-22(21)19-23/h3-9,17-19,25-29H,10-16,20H2,1-2H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyQITVGVZRBNGGPT-GFBGSRHDSA-N
MW451.66 g/mol
LogP7.72
Rot. Bonds2

About 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole

1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole (PubChem CID 157282556) has the molecular formula C31H37N3 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole.

Molecular Properties

Compound Name1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole
PubChem CID157282556
Molecular FormulaC31H37N3
Molecular Weight451.66 g/mol
Exact Mass451.30
IUPAC Name1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](n5ccnn5)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C31H37N3/c1-30-15-13-25(34-18-17-32-33-34)20-24(30)9-10-26-28-12-11-27(31(28,2)16-14-29(26)30)23-8-7-21-5-3-4-6-22(21)19-23/h3-9,17-19,25-29H,10-16,20H2,1-2H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyQITVGVZRBNGGPT-GFBGSRHDSA-N
XLogP7.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(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
3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;4-[(3S,10R,13S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 158467748
5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine
CID 157283877
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939155
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
CID 155553899
[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 101068275
(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56851096
3-iodo-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142315351
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939153
(3S,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124822300
(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11878713
(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57316346

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole?
The IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole (CID 157282556) is 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole.
What is the SMILES notation for 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole?
The canonical SMILES for 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](n5ccnn5)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.
What is the InChIKey of 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole?
The InChIKey is QITVGVZRBNGGPT-GFBGSRHDSA-N. The full InChI is InChI=1S/C31H37N3/c1-30-15-13-25(34-18-17-32-33-34)20-24(30)9-10-26-28-12-11-27(31(28,2)16-14-29(26)30)23-8-7-21-5-3-4-6-22(21)19-23/h3-9,17-19,25-29H,10-16,20H2,1-2H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1.
What are the key properties of 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole?
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole has a molecular weight of 451.66 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-naphthalen-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazole is sourced from PubChem (CID 157282556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).