(3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal

C23H34O2 — CID 164522385

About (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal

(3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal (PubChem CID 164522385) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal.

Molecular Properties

• Compound Name: (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal
• PubChem CID: 164522385
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal
• SMILES: C[C@@H](CC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H34O2/c1-15(10-13-24)19-6-7-20-18-5-4-16-14-17(25)8-11-22(16,2)21(18)9-12-23(19,20)3/h13-15,18-21H,4-12H2,1-3H3/t15-,18-,19+,20-,21-,22-,23+/m0/s1
• InChIKey: LASWPRBHJXNEMD-CZWIXHKBSA-N
• XLogP: 5.36
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal?

The IUPAC name of (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal (CID 164522385) is (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal.

What is the SMILES notation for (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal?

The canonical SMILES for (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal is C[C@@H](CC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal?

The InChIKey is LASWPRBHJXNEMD-CZWIXHKBSA-N. The full InChI is InChI=1S/C23H34O2/c1-15(10-13-24)19-6-7-20-18-5-4-16-14-17(25)8-11-22(16,2)21(18)9-12-23(19,20)3/h13-15,18-21H,4-12H2,1-3H3/t15-,18-,19+,20-,21-,22-,23+/m0/s1.

What are the key properties of (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal?

(3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal has a molecular weight of 342.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanal is sourced from PubChem (CID 164522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).