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

C25H34 — CID 145443059

IUPAC3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4ccccc4)=CCC32)C1
InChIInChI=1S/C25H34/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/h3-7,12,17,19-22,24H,8-11,13-16H2,1-2H3
InChIKeyXHCGFVDNUYULRY-UHFFFAOYSA-N
MW334.55 g/mol
LogP6.97
Rot. Bonds1

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

3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 145443059) has the molecular formula C25H34 and a molecular weight of 334.55 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-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID145443059
Molecular FormulaC25H34
Molecular Weight334.55 g/mol
Exact Mass334.27
IUPAC Name3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4ccccc4)=CCC32)C1
InChIInChI=1S/C25H34/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/h3-7,12,17,19-22,24H,8-11,13-16H2,1-2H3
InChIKeyXHCGFVDNUYULRY-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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-tetradecahydrocyclopenta[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-tetradecahydrocyclopenta[a]phenanthrene (CID 145443059) is 3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[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-tetradecahydrocyclopenta[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-tetradecahydrocyclopenta[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-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is XHCGFVDNUYULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34/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/h3-7,12,17,19-22,24H,8-11,13-16H2,1-2H3.
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-tetradecahydrocyclopenta[a]phenanthrene?
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 334.55 g/mol, XLogP of 6.97, 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-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145443059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).