(3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal

C24H38O — CID 118133598

About (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal

(3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal (PubChem CID 118133598) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal.

Molecular Properties

• Compound Name: (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
• PubChem CID: 118133598
• Molecular Formula: C24H38O
• Molecular Weight: 342.57 g/mol
• Exact Mass: 342.29
• IUPAC Name: (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
• SMILES: C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC=O)C1
• InChI: InChI=1S/C24H38O/c1-16-9-12-23(3)18(15-16)5-6-19-21-8-7-20(17(2)11-14-25)24(21,4)13-10-22(19)23/h5,14,16-17,19-22H,6-13,15H2,1-4H3/t16-,17+,19?,20+,21?,22?,23-,24+/m0/s1
• InChIKey: BCSQCZKBGSBNDU-YVQHCYQGSA-N
• XLogP: 6.43
• 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	342.57
LogP ≤ 5	6.43
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 (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?

The IUPAC name of (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal (CID 118133598) is (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal.

What is the SMILES notation for (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?

The canonical SMILES for (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal is C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC=O)C1.

What is the InChIKey of (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?

The InChIKey is BCSQCZKBGSBNDU-YVQHCYQGSA-N. The full InChI is InChI=1S/C24H38O/c1-16-9-12-23(3)18(15-16)5-6-19-21-8-7-20(17(2)11-14-25)24(21,4)13-10-22(19)23/h5,14,16-17,19-22H,6-13,15H2,1-4H3/t16-,17+,19?,20+,21?,22?,23-,24+/m0/s1.

What are the key properties of (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?

(3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal has a molecular weight of 342.57 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal is sourced from PubChem (CID 118133598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).