(3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid

C23H29NO3 — CID 70635408

About (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid

(3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid (PubChem CID 70635408) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid.

Molecular Properties

• Compound Name: (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
• PubChem CID: 70635408
• Molecular Formula: C23H29NO3
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.21
• IUPAC Name: (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C(\C#N)CC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C23H29NO3/c1-22-9-7-16(25)12-15(22)3-4-17-19-6-5-18(14(13-24)11-21(26)27)23(19,2)10-8-20(17)22/h12,17,19-20H,3-11H2,1-2H3,(H,26,27)/b18-14-/t17-,19-,20-,22-,23+/m0/s1
• InChIKey: NBJSXNNEBOFFEG-VEEZNVPJSA-N
• XLogP: 4.81
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid?

The IUPAC name of (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid (CID 70635408) is (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid.

What is the SMILES notation for (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid?

The canonical SMILES for (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C(\C#N)CC(=O)O)CC[C@@H]12.

What is the InChIKey of (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid?

The InChIKey is NBJSXNNEBOFFEG-VEEZNVPJSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22-9-7-16(25)12-15(22)3-4-17-19-6-5-18(14(13-24)11-21(26)27)23(19,2)10-8-20(17)22/h12,17,19-20H,3-11H2,1-2H3,(H,26,27)/b18-14-/t17-,19-,20-,22-,23+/m0/s1.

What are the key properties of (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid?

(3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid has a molecular weight of 367.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid is sourced from PubChem (CID 70635408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).