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

C25H34O2 — CID 118574689

IUPAC(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@]12CC[C@H]3[C@@H]4CC[C@H](O)C[C@H]4CC[C@@H]3[C@@H]1CC(=Cc1ccccc1)[C@H]2O
InChIInChI=1S/C25H34O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,13,17,19-24,26-27H,7-12,14-15H2,1H3/t17-,19+,20-,21+,22+,23+,24-,25-/m1/s1
InChIKeyBAGZVXJDNIEHHR-ILWIEIKRSA-N
MW366.55 g/mol
LogP5.05
Rot. Bonds1

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

(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 118574689) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID118574689
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@]12CC[C@H]3[C@@H]4CC[C@H](O)C[C@H]4CC[C@@H]3[C@@H]1CC(=Cc1ccccc1)[C@H]2O
InChIInChI=1S/C25H34O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,13,17,19-24,26-27H,7-12,14-15H2,1H3/t17-,19+,20-,21+,22+,23+,24-,25-/m1/s1
InChIKeyBAGZVXJDNIEHHR-ILWIEIKRSA-N
XLogP5.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 118574689) is (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@@]12CC[C@H]3[C@@H]4CC[C@H](O)C[C@H]4CC[C@@H]3[C@@H]1CC(=Cc1ccccc1)[C@H]2O.
What is the InChIKey of (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is BAGZVXJDNIEHHR-ILWIEIKRSA-N. The full InChI is InChI=1S/C25H34O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,13,17,19-24,26-27H,7-12,14-15H2,1H3/t17-,19+,20-,21+,22+,23+,24-,25-/m1/s1.
What are the key properties of (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 366.55 g/mol, XLogP of 5.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13R,14S,17R)-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 118574689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).