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

C29H46O — CID 140549126

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

(4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal (PubChem CID 140549126) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal.

Molecular Properties

• Compound Name: (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal
• PubChem CID: 140549126
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal
• SMILES: CC(CC=O)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H46O/c1-20(21(2)16-19-30)9-10-22(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h9-10,12,19-23,25-27H,6-8,11,13-18H2,1-5H3/t20-,21?,22+,23?,25+,26-,27-,28-,29+/m0/s1
• InChIKey: RRRGWMCGBBSJRR-GLJZFALASA-N
• XLogP: 8.01
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	8.01
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 (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal?

The IUPAC name of (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal (CID 140549126) is (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal.

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

The canonical SMILES for (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal is CC(CC=O)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is RRRGWMCGBBSJRR-GLJZFALASA-N. The full InChI is InChI=1S/C29H46O/c1-20(21(2)16-19-30)9-10-22(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h9-10,12,19-23,25-27H,6-8,11,13-18H2,1-5H3/t20-,21?,22+,23?,25+,26-,27-,28-,29+/m0/s1.

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

(4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal has a molecular weight of 410.69 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal is sourced from PubChem (CID 140549126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).