(1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione

C28H40O3 — CID 10622263

About (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione

(1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione (PubChem CID 10622263) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione.

Molecular Properties

• Compound Name: (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
• PubChem CID: 10622263
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
• SMILES: CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C
• InChI: InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19-,21-,24-,26+,27-,28+/m1/s1
• InChIKey: MHVQURVXZWOWCF-CGIATIRKSA-N
• XLogP: 6.12
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione?

The IUPAC name of (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione (CID 10622263) is (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione.

What is the SMILES notation for (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione?

The canonical SMILES for (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione is CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C.

What is the InChIKey of (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione?

The InChIKey is MHVQURVXZWOWCF-CGIATIRKSA-N. The full InChI is InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19-,21-,24-,26+,27-,28+/m1/s1.

What are the key properties of (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione?

(1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione has a molecular weight of 424.63 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione is sourced from PubChem (CID 10622263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).