10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C30H52 — CID 155719875

IUPAC10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCC(C)(CCC)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C30H52/c1-6-18-28(3,19-7-2)20-10-12-24-14-16-26-25-15-13-23-11-8-9-21-29(23,4)27(25)17-22-30(24,26)5/h6,23-27H,1,7-22H2,2-5H3
InChIKeyXZFFEIOQRXCBGT-UHFFFAOYSA-N
MW412.75 g/mol
LogP9.59
Rot. Bonds8

About 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 155719875) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID155719875
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCC(C)(CCC)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C30H52/c1-6-18-28(3,19-7-2)20-10-12-24-14-16-26-25-15-13-23-11-8-9-21-29(23,4)27(25)17-22-30(24,26)5/h6,23-27H,1,7-22H2,2-5H3
InChIKeyXZFFEIOQRXCBGT-UHFFFAOYSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
10,13-dimethyl-17-pent-4-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;N-methylmethanamine
CID 145429426
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
(5S,8S,9S,10S,13R,14S,17S)-17-(2-bromoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140981764
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal;methanol
CID 177226509
(8S,9S,10S,13R,14S,17R)-17-(2-iodoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54200589
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanenitrile;ethane
CID 145213946
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 155719875) is 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CCC(C)(CCC)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is XZFFEIOQRXCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52/c1-6-18-28(3,19-7-2)20-10-12-24-14-16-26-25-15-13-23-11-8-9-21-29(23,4)27(25)17-22-30(24,26)5/h6,23-27H,1,7-22H2,2-5H3.
What are the key properties of 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 412.75 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 155719875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).