[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate

C20H29NO2 — CID 11130873

IUPAC[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate
SMILESC=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@@H]32)[C@@H]1CCC#N
InChIInChI=1S/C20H29NO2/c1-13-5-8-20-18-10-7-16(23-14(2)22)12-15(18)6-9-19(20)17(13)4-3-11-21/h15-20H,1,3-10,12H2,2H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyWZCRPUQKZVIOSM-QONVVCGCSA-N
MW315.46 g/mol
LogP4.63
Rot. Bonds3

About [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate

[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate (PubChem CID 11130873) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate
PubChem CID11130873
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate
SMILESC=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@@H]32)[C@@H]1CCC#N
InChIInChI=1S/C20H29NO2/c1-13-5-8-20-18-10-7-16(23-14(2)22)12-15(18)6-9-19(20)17(13)4-3-11-21/h15-20H,1,3-10,12H2,2H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyWZCRPUQKZVIOSM-QONVVCGCSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate?
The IUPAC name of [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate (CID 11130873) is [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate is C=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@@H]32)[C@@H]1CCC#N.
What is the InChIKey of [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate?
The InChIKey is WZCRPUQKZVIOSM-QONVVCGCSA-N. The full InChI is InChI=1S/C20H29NO2/c1-13-5-8-20-18-10-7-16(23-14(2)22)12-15(18)6-9-19(20)17(13)4-3-11-21/h15-20H,1,3-10,12H2,2H3/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate?
[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate has a molecular weight of 315.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate is sourced from PubChem (CID 11130873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).