17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C29H46 — CID 20763018

IUPAC17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
InChIInChI=1S/C29H46/c1-19(2)21(4)8-9-22(5)25-12-13-26-24-11-10-23-18-20(3)14-16-28(23,6)27(24)15-17-29(25,26)7/h8-11,19-22,25-27H,12-18H2,1-7H3/b9-8+
InChIKeyRWSNIMCJNVEZHV-CMDGGOBGSA-N
MW394.69 g/mol
LogP8.61
Rot. Bonds4

About 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 20763018) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID20763018
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
InChIInChI=1S/C29H46/c1-19(2)21(4)8-9-22(5)25-12-13-26-24-11-10-23-18-20(3)14-16-28(23,6)27(24)15-17-29(25,26)7/h8-11,19-22,25-27H,12-18H2,1-7H3/b9-8+
InChIKeyRWSNIMCJNVEZHV-CMDGGOBGSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3-propan-2-yl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 142350114
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
CID 146159234
(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
CID 143725626
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 57278086

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 20763018) is 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1.
What is the InChIKey of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RWSNIMCJNVEZHV-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H46/c1-19(2)21(4)8-9-22(5)25-12-13-26-24-11-10-23-18-20(3)14-16-28(23,6)27(24)15-17-29(25,26)7/h8-11,19-22,25-27H,12-18H2,1-7H3/b9-8+.
What are the key properties of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 394.69 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 20763018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).