2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid

C21H31NO2 — CID 101249472

About 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid

2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid (PubChem CID 101249472) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid
• PubChem CID: 101249472
• Molecular Formula: C21H31NO2
• Molecular Weight: 329.48 g/mol
• Exact Mass: 329.24
• IUPAC Name: 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid
• SMILES: C=C1CC[C@H]2[C@@H](CC[C@H]3C[C@H](CC(=O)O)CC[C@@]32C)[C@@H]1CCC#N
• InChI: InChI=1S/C21H31NO2/c1-14-5-8-19-18(17(14)4-3-11-22)7-6-16-12-15(13-20(23)24)9-10-21(16,19)2/h15-19H,1,3-10,12-13H2,2H3,(H,23,24)/t15-,16+,17-,18+,19+,21+/m1/s1
• InChIKey: IUEGORJZYLCTGG-JJMGOROYSA-N
• XLogP: 5.18
• TPSA: 61.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid (CID 101249472) is 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid is C=C1CC[C@H]2[C@@H](CC[C@H]3C[C@H](CC(=O)O)CC[C@@]32C)[C@@H]1CCC#N.

What is the InChIKey of 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid?

The InChIKey is IUEGORJZYLCTGG-JJMGOROYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-14-5-8-19-18(17(14)4-3-11-22)7-6-16-12-15(13-20(23)24)9-10-21(16,19)2/h15-19H,1,3-10,12-13H2,2H3,(H,23,24)/t15-,16+,17-,18+,19+,21+/m1/s1.

What are the key properties of 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid?

2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid has a molecular weight of 329.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid is sourced from PubChem (CID 101249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).