(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

C30H48O — CID 10905997

About (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 10905997) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• PubChem CID: 10905997
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/C4CCCCC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
• InChI: InChI=1S/C30H48O/c1-20(10-11-21-8-6-5-7-9-21)24-12-13-25-23-18-27(31-4)30-19-22(30)14-17-29(30,3)26(23)15-16-28(24,25)2/h10-11,20-27H,5-9,12-19H2,1-4H3/b11-10+/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
• InChIKey: RMLNODPCMDTSDX-SFWFYIOGSA-N
• XLogP: 8.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

The IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 10905997) is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

What is the SMILES notation for (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

The canonical SMILES for (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/C4CCCCC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312.

What is the InChIKey of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

The InChIKey is RMLNODPCMDTSDX-SFWFYIOGSA-N. The full InChI is InChI=1S/C30H48O/c1-20(10-11-21-8-6-5-7-9-21)24-12-13-25-23-18-27(31-4)30-19-22(30)14-17-29(30,3)26(23)15-16-28(24,25)2/h10-11,20-27H,5-9,12-19H2,1-4H3/b11-10+/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 424.71 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 10905997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).