3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C25H36 — CID 145443114

IUPAC3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4ccccc4)CCC32)C1
InChIInChI=1S/C25H36/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-25(2)23(12-13-24(22)25)18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3
InChIKeyFGQIIFOCQYVTKC-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.06
Rot. Bonds1

About 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 145443114) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID145443114
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4ccccc4)CCC32)C1
InChIInChI=1S/C25H36/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-25(2)23(12-13-24(22)25)18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3
InChIKeyFGQIIFOCQYVTKC-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059
N-[(1R)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-N-methylbenzenesulfonamide
CID 174138043
N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
CID 174138035
3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175072
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
(3,5-difluorophenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone;ethane
CID 145087733
N-[[(1S,4aS,4bR,6aR,8S,10aS,10bR,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-phosphanylbenzamide
CID 170121894

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 145443114) is 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is CC1CCC2C(CCC3C2CCC2(C)C(c4ccccc4)CCC32)C1.
What is the InChIKey of 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is FGQIIFOCQYVTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-25(2)23(12-13-24(22)25)18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3.
What are the key properties of 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 336.56 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145443114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).