2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile

C20H25NO3 — CID 18756011

IUPAC2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2(O)CC#N
InChIInChI=1S/C20H25NO3/c1-19-7-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)11-18(23)20(19,24)8-9-21/h3,5,10,15-18,22-24H,2,4,6-8,11H2,1H3
InChIKeyKPJWUAPHYRWMOI-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.86
Rot. Bonds1

About 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile

2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile (PubChem CID 18756011) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile
PubChem CID18756011
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2(O)CC#N
InChIInChI=1S/C20H25NO3/c1-19-7-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)11-18(23)20(19,24)8-9-21/h3,5,10,15-18,22-24H,2,4,6-8,11H2,1H3
InChIKeyKPJWUAPHYRWMOI-UHFFFAOYSA-N
XLogP2.86
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile?
The IUPAC name of 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile (CID 18756011) is 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile.
What is the SMILES notation for 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile?
The canonical SMILES for 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile is CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2(O)CC#N.
What is the InChIKey of 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile?
The InChIKey is KPJWUAPHYRWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-19-7-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)11-18(23)20(19,24)8-9-21/h3,5,10,15-18,22-24H,2,4,6-8,11H2,1H3.
What are the key properties of 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile?
2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile has a molecular weight of 327.42 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile is sourced from PubChem (CID 18756011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).