2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile

C22H29NO2 — CID 67747023

IUPAC2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCCC12CC[C@@H]3C4=C(C=C(OC)CC4)CC[C@H]3[C@@H]1C=C[C@@]2(O)CC#N
InChIInChI=1S/C22H29NO2/c1-3-21-10-8-18-17-7-5-16(25-2)14-15(17)4-6-19(18)20(21)9-11-22(21,24)12-13-23/h9,11,14,18-20,24H,3-8,10,12H2,1-2H3/t18-,19-,20+,21?,22-/m1/s1
InChIKeyKUGIDTBNXSEQST-ZHXVYXOISA-N
MW339.48 g/mol
LogP4.65
Rot. Bonds3

About 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 67747023) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID67747023
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCCC12CC[C@@H]3C4=C(C=C(OC)CC4)CC[C@H]3[C@@H]1C=C[C@@]2(O)CC#N
InChIInChI=1S/C22H29NO2/c1-3-21-10-8-18-17-7-5-16(25-2)14-15(17)4-6-19(18)20(21)9-11-22(21,24)12-13-23/h9,11,14,18-20,24H,3-8,10,12H2,1-2H3/t18-,19-,20+,21?,22-/m1/s1
InChIKeyKUGIDTBNXSEQST-ZHXVYXOISA-N
XLogP4.65
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile (CID 67747023) is 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile is CCC12CC[C@@H]3C4=C(C=C(OC)CC4)CC[C@H]3[C@@H]1C=C[C@@]2(O)CC#N.
What is the InChIKey of 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is KUGIDTBNXSEQST-ZHXVYXOISA-N. The full InChI is InChI=1S/C22H29NO2/c1-3-21-10-8-18-17-7-5-16(25-2)14-15(17)4-6-19(18)20(21)9-11-22(21,24)12-13-23/h9,11,14,18-20,24H,3-8,10,12H2,1-2H3/t18-,19-,20+,21?,22-/m1/s1.
What are the key properties of 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 67747023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).