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

C34H58O — CID 101027069

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

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 101027069) has the molecular formula C34H58O and a molecular weight of 482.84 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• PubChem CID: 101027069
• Molecular Formula: C34H58O
• Molecular Weight: 482.84 g/mol
• Exact Mass: 482.45
• IUPAC Name: (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• SMILES: CCCCCCCCCC/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H58O/c1-6-7-8-9-10-11-12-13-14-15-16-25(2)28-17-18-29-27-23-31(35-5)34-24-26(34)19-22-33(34,4)30(27)20-21-32(28,29)3/h15-16,25-31H,6-14,17-24H2,1-5H3/b16-15+/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
• InChIKey: MZAIDYIWQILDGW-QYLJHOEZSA-N
• XLogP: 9.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.84
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 101027069) is (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

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

The canonical SMILES for (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is CCCCCCCCCC/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.

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

The InChIKey is MZAIDYIWQILDGW-QYLJHOEZSA-N. The full InChI is InChI=1S/C34H58O/c1-6-7-8-9-10-11-12-13-14-15-16-25(2)28-17-18-29-27-23-31(35-5)34-24-26(34)19-22-33(34,4)30(27)20-21-32(28,29)3/h15-16,25-31H,6-14,17-24H2,1-5H3/b16-15+/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1.

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

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 482.84 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 101027069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).