5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene

C24H38 — CID 91008308

IUPAC5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCCC12CCCCC1(C)C1CCC3(C)C(=C)CCC3C1CC2
InChIInChI=1S/C24H38/c1-5-6-14-24-15-8-7-13-23(24,4)21-12-16-22(3)18(2)9-10-20(22)19(21)11-17-24/h5,19-21H,1-2,6-17H2,3-4H3
InChIKeyRYHTYQIVJQNYFW-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.31
Rot. Bonds3

About 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene

5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 91008308) has the molecular formula C24H38 and a molecular weight of 326.57 g/mol. Its IUPAC name is 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID91008308
Molecular FormulaC24H38
Molecular Weight326.57 g/mol
Exact Mass326.30
IUPAC Name5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCCC12CCCCC1(C)C1CCC3(C)C(=C)CCC3C1CC2
InChIInChI=1S/C24H38/c1-5-6-14-24-15-8-7-13-23(24,4)21-12-16-22(3)18(2)9-10-20(22)19(21)11-17-24/h5,19-21H,1-2,6-17H2,3-4H3
InChIKeyRYHTYQIVJQNYFW-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

10,13-dimethyl-17-methylidene-5-prop-1-en-2-yl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91099562
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
6-ethyl-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 91057403
7-ethyl-5,10,13-trimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91493213
(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 59116721
14,19-dimethyl-8-methylidenepentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981628
(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434156
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 143095782
acetylene;14,19-dimethyl-8-methylidenepentacyclo[11.8.0.02,10.05,10.014,19]henicosane;ethane
CID 142981627
17-but-3-enyl-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 165145203
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 91008308) is 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene is C=CCCC12CCCCC1(C)C1CCC3(C)C(=C)CCC3C1CC2.
What is the InChIKey of 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RYHTYQIVJQNYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38/c1-5-6-14-24-15-8-7-13-23(24,4)21-12-16-22(3)18(2)9-10-20(22)19(21)11-17-24/h5,19-21H,1-2,6-17H2,3-4H3.
What are the key properties of 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 326.57 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-10,13-dimethyl-17-methylidene-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 91008308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).