3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

C54H72O7 — CID 162823509

IUPAC3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CCCC3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H72O7/c1-38(15-12-20-39-16-6-4-7-17-39)24-25-45(55)54-46(56)27-31-51(3,43-22-10-11-23-43)48(54)44-36-50(2,53(54,59)32-26-42-34-47(57)60-37-42)28-14-30-52(49(58)61-44)29-13-21-41(35-52)33-40-18-8-5-9-19-40/h4-9,16-19,34,38,41,43-46,48,55-56,59H,10-13,15,20-27,29-33,35-37H2,1-3H3
InChIKeyFLHVNXJNPYUHDT-UHFFFAOYSA-N
MW833.16 g/mol
LogP9.88
Rot. Bonds14

About 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (PubChem CID 162823509) has the molecular formula C54H72O7 and a molecular weight of 833.16 g/mol. Its IUPAC name is 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.

Molecular Properties

Compound Name3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
PubChem CID162823509
Molecular FormulaC54H72O7
Molecular Weight833.16 g/mol
Exact Mass832.53
IUPAC Name3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CCCC3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H72O7/c1-38(15-12-20-39-16-6-4-7-17-39)24-25-45(55)54-46(56)27-31-51(3,43-22-10-11-23-43)48(54)44-36-50(2,53(54,59)32-26-42-34-47(57)60-37-42)28-14-30-52(49(58)61-44)29-13-21-41(35-52)33-40-18-8-5-9-19-40/h4-9,16-19,34,38,41,43-46,48,55-56,59H,10-13,15,20-27,29-33,35-37H2,1-3H3
InChIKeyFLHVNXJNPYUHDT-UHFFFAOYSA-N
XLogP9.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.16
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The IUPAC name of 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (CID 162823509) is 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.
What is the SMILES notation for 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The canonical SMILES for 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is CC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CCCC3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The InChIKey is FLHVNXJNPYUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72O7/c1-38(15-12-20-39-16-6-4-7-17-39)24-25-45(55)54-46(56)27-31-51(3,43-22-10-11-23-43)48(54)44-36-50(2,53(54,59)32-26-42-34-47(57)60-37-42)28-14-30-52(49(58)61-44)29-13-21-41(35-52)33-40-18-8-5-9-19-40/h4-9,16-19,34,38,41,43-46,48,55-56,59H,10-13,15,20-27,29-33,35-37H2,1-3H3.
What are the key properties of 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one has a molecular weight of 833.16 g/mol, XLogP of 9.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is sourced from PubChem (CID 162823509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).