ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C24H40 — CID 153387683

IUPACethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC1CCC2C3CCC4CC(=C)CCC4(C)C3CCC12C.CC
InChIInChI=1S/C22H34.C2H6/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3;1-2/h5,16-20H,1-2,6-14H2,3-4H3;1-2H3
InChIKeySQEYQDJFVPRTCM-UHFFFAOYSA-N
MW328.58 g/mol
LogP7.41
Rot. Bonds1

About ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 153387683) has the molecular formula C24H40 and a molecular weight of 328.58 g/mol. Its IUPAC name is ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID153387683
Molecular FormulaC24H40
Molecular Weight328.58 g/mol
Exact Mass328.31
IUPAC Nameethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC1CCC2C3CCC4CC(=C)CCC4(C)C3CCC12C.CC
InChIInChI=1S/C22H34.C2H6/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3;1-2/h5,16-20H,1-2,6-14H2,3-4H3;1-2H3
InChIKeySQEYQDJFVPRTCM-UHFFFAOYSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

ethane;17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 165395445
1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol
CID 162737065
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-prop-2-enoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57094015
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 90379461
(10S,13R,17R)-17-ethenyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54028032

Frequently Asked Questions

What is the IUPAC name of ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 153387683) is ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C=CC1CCC2C3CCC4CC(=C)CCC4(C)C3CCC12C.CC.
What is the InChIKey of ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is SQEYQDJFVPRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34.C2H6/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3;1-2/h5,16-20H,1-2,6-14H2,3-4H3;1-2H3.
What are the key properties of ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 328.58 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-ethenyl-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 153387683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).