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

C41H57BrN2 — CID 155553899

IUPAC1-[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C41H57N2.BrH/c1-29(2)9-8-10-30(3)37-17-18-38-36-16-15-34-26-35(19-21-40(34,4)39(36)20-22-41(37,38)5)43-24-23-42(28-43)27-31-13-14-32-11-6-7-12-33(32)25-31;/h6-7,11-15,23-25,28-30,35-39H,8-10,16-22,26-27H2,1-5H3;1H/q+1;/p-1/t30-,35+,36+,37-,38+,39+,40+,41-;/m1./s1
InChIKeyCUAHEODJPWVHBV-YKINXRJXSA-M
MW657.83 g/mol
LogP7.56
Rot. Bonds8

About 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

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 (PubChem CID 155553899) has the molecular formula C41H57BrN2 and a molecular weight of 657.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155553899
Molecular FormulaC41H57BrN2
Molecular Weight657.83 g/mol
Exact Mass656.37
IUPAC Name1-[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C41H57N2.BrH/c1-29(2)9-8-10-30(3)37-17-18-38-36-16-15-34-26-35(19-21-40(34,4)39(36)20-22-41(37,38)5)43-24-23-42(28-43)27-31-13-14-32-11-6-7-12-33(32)25-31;/h6-7,11-15,23-25,28-30,35-39H,8-10,16-22,26-27H2,1-5H3;1H/q+1;/p-1/t30-,35+,36+,37-,38+,39+,40+,41-;/m1./s1
InChIKeyCUAHEODJPWVHBV-YKINXRJXSA-M
XLogP7.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(8S,13R,14S)-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]isoindole-1,3-dione
CID 174285267
1-[(3R,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]imidazole
CID 155530494
(3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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]phenanthrene
CID 102162046
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]piperazine
CID 70376985
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
1-[(3R,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]-4-methylpyridin-1-ium
CID 99574460
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
[(3R,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]-diphenylphosphane
CID 100958143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-].
What is the InChIKey of 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?
The InChIKey is CUAHEODJPWVHBV-YKINXRJXSA-M. The full InChI is InChI=1S/C41H57N2.BrH/c1-29(2)9-8-10-30(3)37-17-18-38-36-16-15-34-26-35(19-21-40(34,4)39(36)20-22-41(37,38)5)43-24-23-42(28-43)27-31-13-14-32-11-6-7-12-33(32)25-31;/h6-7,11-15,23-25,28-30,35-39H,8-10,16-22,26-27H2,1-5H3;1H/q+1;/p-1/t30-,35+,36+,37-,38+,39+,40+,41-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 657.83 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155553899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).