1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

C32H48 — CID 143879885

IUPAC1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C4CC=C(C)C4(C)CCC3C2(C)CC1.C=CC.CC1=C(C)CCC=C1
InChIInChI=1S/C21H30.C8H12.C3H6/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21;1-7-5-3-4-6-8(7)2;1-3-2/h5,13,17-19H,1,6-12H2,2-4H3;3,5H,4,6H2,1-2H3;3H,1H2,2H3
InChIKeyMQXXWXNMHQKLPL-UHFFFAOYSA-N
MW432.74 g/mol
LogP9.93
Rot. Bonds

About 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (PubChem CID 143879885) has the molecular formula C32H48 and a molecular weight of 432.74 g/mol. Its IUPAC name is 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
PubChem CID143879885
Molecular FormulaC32H48
Molecular Weight432.74 g/mol
Exact Mass432.38
IUPAC Name1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C4CC=C(C)C4(C)CCC3C2(C)CC1.C=CC.CC1=C(C)CCC=C1
InChIInChI=1S/C21H30.C8H12.C3H6/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21;1-7-5-3-4-6-8(7)2;1-3-2/h5,13,17-19H,1,6-12H2,2-4H3;3,5H,4,6H2,1-2H3;3H,1H2,2H3
InChIKeyMQXXWXNMHQKLPL-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 59.93
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

(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
(E)-N-ethoxy-10,13-dimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-imine
CID 142417136
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
CID 168883828
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
CID 168883920
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;prop-1-ene
CID 155355396
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
1-O-[(10R,13S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-O-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanedioate
CID 170027329
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (CID 143879885) is 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is C=C1C=C2CCC3C4CC=C(C)C4(C)CCC3C2(C)CC1.C=CC.CC1=C(C)CCC=C1.
What is the InChIKey of 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
The InChIKey is MQXXWXNMHQKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30.C8H12.C3H6/c1-14-9-11-21(4)16(13-14)6-7-17-18-8-5-15(2)20(18,3)12-10-19(17)21;1-7-5-3-4-6-8(7)2;1-3-2/h5,13,17-19H,1,6-12H2,2-4H3;3,5H,4,6H2,1-2H3;3H,1H2,2H3.
What are the key properties of 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?
1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene has a molecular weight of 432.74 g/mol, XLogP of 9.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclohexa-1,3-diene;prop-1-ene;10,13,17-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 143879885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).