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

C22H33F3O — CID 171642726

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

2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (PubChem CID 171642726) has the molecular formula C22H33F3O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
• PubChem CID: 171642726
• Molecular Formula: C22H33F3O
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.25
• IUPAC Name: 2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
• SMILES: C[C@]12CC[C@H](C(F)(F)F)CC1CC[C@@H]1C2CC[C@]2(C)C(CC=O)CCC12
• InChI: InChI=1S/C22H33F3O/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-26)5-3-15-13-16(22(23,24)25)7-10-21(15,19)2/h12,14-19H,3-11,13H2,1-2H3/t14?,15?,16-,17-,18?,19?,20+,21-/m0/s1
• InChIKey: GDTGQEWBEAWUAR-UFJFDUEDSA-N
• XLogP: 6.41
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	6.41
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-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (CID 171642726) is 2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde is C[C@]12CC[C@H](C(F)(F)F)CC1CC[C@@H]1C2CC[C@]2(C)C(CC=O)CCC12.

What is the InChIKey of 2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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 GDTGQEWBEAWUAR-UFJFDUEDSA-N. The full InChI is InChI=1S/C22H33F3O/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-26)5-3-15-13-16(22(23,24)25)7-10-21(15,19)2/h12,14-19H,3-11,13H2,1-2H3/t14?,15?,16-,17-,18?,19?,20+,21-/m0/s1.

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

2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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 370.50 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-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 171642726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).