(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

C29H42N2 — CID 171538734

IUPAC(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
SMILESC=C/C=c1\c(=C/C)ncn1C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC
InChIInChI=1S/C27H36N2.C2H6/c1-5-9-24-23(6-2)28-18-29(24)25-14-13-21-20-12-11-19-10-7-8-16-26(19,3)22(20)15-17-27(21,25)4;1-2/h5-6,9,11,14,18,20-22H,1,7-8,10,12-13,15-17H2,2-4H3;1-2H3/b23-6+,24-9+;
InChIKeyWYERTSLQRCYTAR-VSLANOSZSA-N
MW418.67 g/mol
LogP6.48
Rot. Bonds2

About (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

(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 (PubChem CID 171538734) has the molecular formula C29H42N2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171538734
Molecular FormulaC29H42N2
Molecular Weight418.67 g/mol
Exact Mass418.33
IUPAC Name(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
SMILESC=C/C=c1\c(=C/C)ncn1C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC
InChIInChI=1S/C27H36N2.C2H6/c1-5-9-24-23(6-2)28-18-29(24)25-14-13-21-20-12-11-19-10-7-8-16-26(19,3)22(20)15-17-27(21,25)4;1-2/h5-6,9,11,14,18,20-22H,1,7-8,10,12-13,15-17H2,2-4H3;1-2H3/b23-6+,24-9+;
InChIKeyWYERTSLQRCYTAR-VSLANOSZSA-N
XLogP6.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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
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
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
acetylene;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 143287982
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=c1\c(=C/C)ncn1C1=CCC2C3CC=C4CCCCC4(C)C3CCC12C.CC.
What is the InChIKey of (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?
The InChIKey is WYERTSLQRCYTAR-VSLANOSZSA-N. The full InChI is InChI=1S/C27H36N2.C2H6/c1-5-9-24-23(6-2)28-18-29(24)25-14-13-21-20-12-11-19-10-7-8-16-26(19,3)22(20)15-17-27(21,25)4;1-2/h5-6,9,11,14,18,20-22H,1,7-8,10,12-13,15-17H2,2-4H3;1-2H3/b23-6+,24-9+;.
What are the key properties of (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?
(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 has a molecular weight of 418.67 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171538734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).