(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

C29H48O — CID 11732395

About (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 11732395) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• PubChem CID: 11732395
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-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/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
• InChI: InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(30-7)29-17-21(29)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,18-26H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1
• InChIKey: QSVAVMAXJNOUGW-SHOHDOSFSA-N
• XLogP: 7.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.75
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,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 11732395) is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-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/[C@H](C)C(C)C)[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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

The InChIKey is QSVAVMAXJNOUGW-SHOHDOSFSA-N. The full InChI is InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(30-7)29-17-21(29)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,18-26H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1.

What are the key properties of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 412.70 g/mol, XLogP of 7.75, 5 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,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 11732395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).