2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile

C20H23NO2 — CID 169437251

IUPAC2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILES[2H][13C]([2H])(C#N)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C
InChIInChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3/t17-,18+,19+,20-/m1/s1/i10+1D2
InChIKeyLPEAVAOTAWKUPC-KKFKAHQASA-N
MW312.41 g/mol
LogP3.80
Rot. Bonds1

About 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile

2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 169437251) has the molecular formula C20H23NO2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID169437251
Molecular FormulaC20H23NO2
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILES[2H][13C]([2H])(C#N)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C
InChIInChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3/t17-,18+,19+,20-/m1/s1/i10+1D2
InChIKeyLPEAVAOTAWKUPC-KKFKAHQASA-N
XLogP3.80
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile (CID 169437251) is 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile is [2H][13C]([2H])(C#N)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C.
What is the InChIKey of 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is LPEAVAOTAWKUPC-KKFKAHQASA-N. The full InChI is InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3/t17-,18+,19+,20-/m1/s1/i10+1D2.
What are the key properties of 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 312.41 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 169437251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).