3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole

C26H34N2 — CID 123486632

IUPAC3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole
SMILESCC12CCCCC1=CCC1C2CCC2(C)C(N3C=NC4=CC=CCC43)=CCC12
InChIInChI=1S/C26H34N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-4,8,10,13,17,19-21,23H,5-7,9,11-12,14-16H2,1-2H3
InChIKeyWSGRUDVCRLYRGS-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.39
Rot. Bonds1

About 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole

3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole (PubChem CID 123486632) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole
PubChem CID123486632
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole
SMILESCC12CCCCC1=CCC1C2CCC2(C)C(N3C=NC4=CC=CCC43)=CCC12
InChIInChI=1S/C26H34N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-4,8,10,13,17,19-21,23H,5-7,9,11-12,14-16H2,1-2H3
InChIKeyWSGRUDVCRLYRGS-UHFFFAOYSA-N
XLogP6.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole with MolForge

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Related Compounds

1-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3a,4-dihydrobenzimidazole
CID 117638415
(7aS)-1-[(3aS,6S)-3a,6-dimethyl-6,7-dipropyl-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazole
CID 118640103
1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium
CID 123533546
4-methylidene-5-prop-2-enylidene-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 123676105
(3aS,3bR,10aR,10bS,12aS)-1-(4,5-dihydroimidazol-1-yl)-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine
CID 144401128
carbanide;(4E,5E)-1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-ethylidene-5-prop-2-enylideneimidazole;N-sulfidohydroxylamine;uranium(2+)
CID 171538663
(4E,5E)-1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-ethylidene-5-prop-2-enylideneimidazole
CID 171538664
(4E,5E)-1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-ethylidene-5-prop-2-enylideneimidazole;ethane
CID 171538734
N-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-N,N'-dimethylmethanimidamide
CID 143287983

Frequently Asked Questions

What is the IUPAC name of 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole (CID 123486632) is 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole is CC12CCCCC1=CCC1C2CCC2(C)C(N3C=NC4=CC=CCC43)=CCC12.
What is the InChIKey of 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole?
The InChIKey is WSGRUDVCRLYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-4,8,10,13,17,19-21,23H,5-7,9,11-12,14-16H2,1-2H3.
What are the key properties of 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole?
3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole has a molecular weight of 374.57 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 123486632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).