[(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate

C37H52O2 — CID 142026479

About [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate

[(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate (PubChem CID 142026479) has the molecular formula C37H52O2 and a molecular weight of 528.82 g/mol. Its IUPAC name is [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate.

Molecular Properties

• Compound Name: [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate
• PubChem CID: 142026479
• Molecular Formula: C37H52O2
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.40
• IUPAC Name: [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate
• SMILES: CC(C)=CCCC(C)C1C=C[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)CC1CC3
• InChI: InChI=1S/C37H52O2/c1-25(2)12-11-13-26(3)30-18-19-31-29-17-16-28-24-35(4,5)33(39-34(38)27-14-9-8-10-15-27)21-23-36(28,6)32(29)20-22-37(30,31)7/h8-10,12,14-15,18-19,26,28,30-31,33H,11,13,16-17,20-24H2,1-7H3/t26?,28?,30?,31-,33+,36+,37-/m1/s1
• InChIKey: RTYPZYWQSJGHBR-CBNKYKNPSA-N
• XLogP: 10.12
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate?

The IUPAC name of [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate (CID 142026479) is [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate.

What is the SMILES notation for [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate?

The canonical SMILES for [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate is CC(C)=CCCC(C)C1C=C[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)CC1CC3.

What is the InChIKey of [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate?

The InChIKey is RTYPZYWQSJGHBR-CBNKYKNPSA-N. The full InChI is InChI=1S/C37H52O2/c1-25(2)12-11-13-26(3)30-18-19-31-29-17-16-28-24-35(4,5)33(39-34(38)27-14-9-8-10-15-27)21-23-36(28,6)32(29)20-22-37(30,31)7/h8-10,12,14-15,18-19,26,28,30-31,33H,11,13,16-17,20-24H2,1-7H3/t26?,28?,30?,31-,33+,36+,37-/m1/s1.

What are the key properties of [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate?

[(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate has a molecular weight of 528.82 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate is sourced from PubChem (CID 142026479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).