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

C27H44O — CID 11111792

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

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 11111792) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
• PubChem CID: 11111792
• Molecular Formula: C27H44O
• Molecular Weight: 384.65 g/mol
• Exact Mass: 384.34
• IUPAC Name: (1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[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(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
• InChI: InChI=1S/C27H44O/c1-17(2)7-8-18(3)21-9-10-22-20-15-24(28-6)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h7-8,17-24H,9-16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
• InChIKey: UKISAMZNBLSKED-YPHZCVLISA-N
• XLogP: 7.12
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.65
LogP ≤ 5	7.12
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)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

The IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 11111792) is (1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[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)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?

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

The InChIKey is UKISAMZNBLSKED-YPHZCVLISA-N. The full InChI is InChI=1S/C27H44O/c1-17(2)7-8-18(3)21-9-10-22-20-15-24(28-6)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h7-8,17-24H,9-16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1.

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

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 384.65 g/mol, XLogP of 7.12, 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)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 11111792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).