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

C23H36 — CID 91099562

IUPAC10,13-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
SMILESC=C1CCC2C3CCC4(C(=C)C)CCCCC4(C)C3CCC12C
InChIInChI=1S/C23H36/c1-16(2)23-13-7-6-12-22(23,5)20-11-14-21(4)17(3)8-9-19(21)18(20)10-15-23/h18-20H,1,3,6-15H2,2,4-5H3
InChIKeyHCJYMKMTLKDEDT-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.92
Rot. Bonds1

About 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

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 (PubChem CID 91099562) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,13-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
PubChem CID91099562
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name10,13-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
SMILESC=C1CCC2C3CCC4(C(=C)C)CCCCC4(C)C3CCC12C
InChIInChI=1S/C23H36/c1-16(2)23-13-7-6-12-22(23,5)20-11-14-21(4)17(3)8-9-19(21)18(20)10-15-23/h18-20H,1,3,6-15H2,2,4-5H3
InChIKeyHCJYMKMTLKDEDT-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(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
(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
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
(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 90379457
(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
(3S,5S,10R,13S)-5-chloro-17-ethenylidene-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 59976971
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2C3CCC4(C(=C)C)CCCCC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is HCJYMKMTLKDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-16(2)23-13-7-6-12-22(23,5)20-11-14-21(4)17(3)8-9-19(21)18(20)10-15-23/h18-20H,1,3,6-15H2,2,4-5H3.
What are the key properties of 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?
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 has a molecular weight of 312.54 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91099562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).