2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde

C24H40O — CID 171643220

About 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde

2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (PubChem CID 171643220) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
• PubChem CID: 171643220
• Molecular Formula: C24H40O
• Molecular Weight: 344.58 g/mol
• Exact Mass: 344.31
• IUPAC Name: 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
• SMILES: CC(C)C1CCC2(C)C3CC[C@]4(C)C(CC=O)CCC4[C@@H]3CC[C@@H]2C1
• InChI: InChI=1S/C24H40O/c1-16(2)17-9-12-24(4)19(15-17)5-7-20-21-8-6-18(11-14-25)23(21,3)13-10-22(20)24/h14,16-22H,5-13,15H2,1-4H3/t17?,18?,19-,20+,21?,22?,23-,24?/m1/s1
• InChIKey: GLOZPOREXUUPHT-RKXXBYAHSA-N
• XLogP: 6.51
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?

The IUPAC name of 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (CID 171643220) is 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde.

What is the SMILES notation for 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?

The canonical SMILES for 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde is CC(C)C1CCC2(C)C3CC[C@]4(C)C(CC=O)CCC4[C@@H]3CC[C@@H]2C1.

What is the InChIKey of 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?

The InChIKey is GLOZPOREXUUPHT-RKXXBYAHSA-N. The full InChI is InChI=1S/C24H40O/c1-16(2)17-9-12-24(4)19(15-17)5-7-20-21-8-6-18(11-14-25)23(21,3)13-10-22(20)24/h14,16-22H,5-13,15H2,1-4H3/t17?,18?,19-,20+,21?,22?,23-,24?/m1/s1.

What are the key properties of 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?

2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde has a molecular weight of 344.58 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde is sourced from PubChem (CID 171643220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).