[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C59H80O7 — CID 163021701

IUPAC[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C(O)CCC(C)CCCc3ccccc3)C(O)CCC(C)(C3CCC45CC3C#CCC3CCC(C3)(C4)C(CCc3ccccc3)C5)C12
InChIInChI=1S/C59H80O7/c1-40(13-11-18-43-14-7-5-8-15-43)21-24-51(61)59-52(62)28-29-55(4,54(59)50(66-42(3)60)33-41(2)58(59,64)32-26-46-34-53(63)65-38-46)49-27-30-56-36-47(49)20-12-19-45-25-31-57(35-45,39-56)48(37-56)23-22-44-16-9-6-10-17-44/h5-10,14-17,34,40-41,45,47-52,54,61-62,64H,11,13,18-19,21-33,35-39H2,1-4H3
InChIKeyKJNSGHZPPRVKCJ-UHFFFAOYSA-N
MW901.28 g/mol
LogP11.16
Rot. Bonds16

About [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 163021701) has the molecular formula C59H80O7 and a molecular weight of 901.28 g/mol. Its IUPAC name is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID163021701
Molecular FormulaC59H80O7
Molecular Weight901.28 g/mol
Exact Mass900.59
IUPAC Name[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C(O)CCC(C)CCCc3ccccc3)C(O)CCC(C)(C3CCC45CC3C#CCC3CCC(C3)(C4)C(CCc3ccccc3)C5)C12
InChIInChI=1S/C59H80O7/c1-40(13-11-18-43-14-7-5-8-15-43)21-24-51(61)59-52(62)28-29-55(4,54(59)50(66-42(3)60)33-41(2)58(59,64)32-26-46-34-53(63)65-38-46)49-27-30-56-36-47(49)20-12-19-45-25-31-57(35-45,39-56)48(37-56)23-22-44-16-9-6-10-17-44/h5-10,14-17,34,40-41,45,47-52,54,61-62,64H,11,13,18-19,21-33,35-39H2,1-4H3
InChIKeyKJNSGHZPPRVKCJ-UHFFFAOYSA-N
XLogP11.16
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.28
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 163021701) is [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C(O)CCC(C)CCCc3ccccc3)C(O)CCC(C)(C3CCC45CC3C#CCC3CCC(C3)(C4)C(CCc3ccccc3)C5)C12.
What is the InChIKey of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is KJNSGHZPPRVKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H80O7/c1-40(13-11-18-43-14-7-5-8-15-43)21-24-51(61)59-52(62)28-29-55(4,54(59)50(66-42(3)60)33-41(2)58(59,64)32-26-46-34-53(63)65-38-46)49-27-30-56-36-47(49)20-12-19-45-25-31-57(35-45,39-56)48(37-56)23-22-44-16-9-6-10-17-44/h5-10,14-17,34,40-41,45,47-52,54,61-62,64H,11,13,18-19,21-33,35-39H2,1-4H3.
What are the key properties of [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 901.28 g/mol, XLogP of 11.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 163021701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).