(4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal

C25H40O — CID 142478886

About (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal

(4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal (PubChem CID 142478886) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal.

Molecular Properties

• Compound Name: (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal
• PubChem CID: 142478886
• Molecular Formula: C25H40O
• Molecular Weight: 356.59 g/mol
• Exact Mass: 356.31
• IUPAC Name: (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal
• SMILES: C/C(CCC=O)=C1/CCC2C3CCC4C[C@H](C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C25H40O/c1-17-11-13-24(3)19(16-17)7-8-20-22-10-9-21(18(2)6-5-15-26)25(22,4)14-12-23(20)24/h15,17,19-20,22-23H,5-14,16H2,1-4H3/b21-18+/t17-,19?,20?,22?,23?,24?,25?/m1/s1
• InChIKey: HASRIVXGEDEXNH-CDJWNAJXSA-N
• XLogP: 6.96
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.59
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal?

The IUPAC name of (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal (CID 142478886) is (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal.

What is the SMILES notation for (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal?

The canonical SMILES for (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal is C/C(CCC=O)=C1/CCC2C3CCC4C[C@H](C)CCC4(C)C3CCC12C.

What is the InChIKey of (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal?

The InChIKey is HASRIVXGEDEXNH-CDJWNAJXSA-N. The full InChI is InChI=1S/C25H40O/c1-17-11-13-24(3)19(16-17)7-8-20-22-10-9-21(18(2)6-5-15-26)25(22,4)14-12-23(20)24/h15,17,19-20,22-23H,5-14,16H2,1-4H3/b21-18+/t17-,19?,20?,22?,23?,24?,25?/m1/s1.

What are the key properties of (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal?

(4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal has a molecular weight of 356.59 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3R)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]pentanal is sourced from PubChem (CID 142478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).