2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile

C20H25NO — CID 67798545

IUPAC2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12C=CC3=C4CCCC=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C20H25NO/c1-19-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(19)9-11-20(19,22)12-13-21/h4,8,10,17-18,22H,2-3,5-7,9,11-12H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyLTTDIPBTKXDICI-FUMNGEBKSA-N
MW295.43 g/mol
LogP4.43
Rot. Bonds1

About 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 67798545) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID67798545
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12C=CC3=C4CCCC=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C20H25NO/c1-19-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(19)9-11-20(19,22)12-13-21/h4,8,10,17-18,22H,2-3,5-7,9,11-12H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyLTTDIPBTKXDICI-FUMNGEBKSA-N
XLogP4.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile (CID 67798545) is 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12C=CC3=C4CCCC=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N.
What is the InChIKey of 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is LTTDIPBTKXDICI-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H25NO/c1-19-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(19)9-11-20(19,22)12-13-21/h4,8,10,17-18,22H,2-3,5-7,9,11-12H2,1H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 295.43 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 67798545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).