3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

C82H98O7 — CID 162842632

IUPAC3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CCC45CCC6CC7(c8ccccc8)CCCCC7c7ccc8cccc(c8c7C64)C5C3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C82H98O7/c1-54(19-15-24-55-20-7-4-8-21-55)31-34-68(83)82-69(84)38-43-77(3,74(82)67-52-76(2,81(82,87)46-35-58-48-70(85)88-53-58)39-18-41-78(75(86)89-67)40-17-25-57(50-78)47-56-22-9-5-10-23-56)62-37-45-79-44-36-60-51-80(61-27-11-6-12-28-61)42-14-13-30-65(80)64-33-32-59-26-16-29-63(66(79)49-62)71(59)72(64)73(60)79/h4-12,16,20-23,26-29,32-33,48,54,57,60,62,65-69,73-74,83-84,87H,13-15,17,19,24-25,30-31,34-38,40-47,49-53H2,1-3H3
InChIKeyHXOPFJMNFQJZMY-UHFFFAOYSA-N
MW1195.68 g/mol
LogP16.92
Rot. Bonds15

About 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (PubChem CID 162842632) has the molecular formula C82H98O7 and a molecular weight of 1195.68 g/mol. Its IUPAC name is 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.

Molecular Properties

Compound Name3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
PubChem CID162842632
Molecular FormulaC82H98O7
Molecular Weight1195.68 g/mol
Exact Mass1194.73
IUPAC Name3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCC(CCCc1ccccc1)CCC(O)C12C(O)CCC(C)(C3CCC45CCC6CC7(c8ccccc8)CCCCC7c7ccc8cccc(c8c7C64)C5C3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C82H98O7/c1-54(19-15-24-55-20-7-4-8-21-55)31-34-68(83)82-69(84)38-43-77(3,74(82)67-52-76(2,81(82,87)46-35-58-48-70(85)88-53-58)39-18-41-78(75(86)89-67)40-17-25-57(50-78)47-56-22-9-5-10-23-56)62-37-45-79-44-36-60-51-80(61-27-11-6-12-28-61)42-14-13-30-65(80)64-33-32-59-26-16-29-63(66(79)49-62)71(59)72(64)73(60)79/h4-12,16,20-23,26-29,32-33,48,54,57,60,62,65-69,73-74,83-84,87H,13-15,17,19,24-25,30-31,34-38,40-47,49-53H2,1-3H3
InChIKeyHXOPFJMNFQJZMY-UHFFFAOYSA-N
XLogP16.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.68
LogP ≤ 516.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)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-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The IUPAC name of 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (CID 162842632) is 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.
What is the SMILES notation for 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The canonical SMILES for 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)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)(C3CCC45CCC6CC7(c8ccccc8)CCCCC7c7ccc8cccc(c8c7C64)C5C3)C1C1CC(C)(C#CCC3(CCCC(Cc4ccccc4)C3)C(=O)O1)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The InChIKey is HXOPFJMNFQJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H98O7/c1-54(19-15-24-55-20-7-4-8-21-55)31-34-68(83)82-69(84)38-43-77(3,74(82)67-52-76(2,81(82,87)46-35-58-48-70(85)88-53-58)39-18-41-78(75(86)89-67)40-17-25-57(50-78)47-56-22-9-5-10-23-56)62-37-45-79-44-36-60-51-80(61-27-11-6-12-28-61)42-14-13-30-65(80)64-33-32-59-26-16-29-63(66(79)49-62)71(59)72(64)73(60)79/h4-12,16,20-23,26-29,32-33,48,54,57,60,62,65-69,73-74,83-84,87H,13-15,17,19,24-25,30-31,34-38,40-47,49-53H2,1-3H3.
What are the key properties of 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one has a molecular weight of 1195.68 g/mol, XLogP of 16.92, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is sourced from PubChem (CID 162842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).