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

C59H82O7 — CID 163097445

IUPAC(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCCCCC[C@H]1CC[C@@H]([C@]2(C)CC[C@@H](O)[C@@]3([C@H](O)CC[C@H](C)CCCc4ccccc4)[C@H]2[C@H]2C[C@](C)(C#CC[C@@]4(CCC[C@@H](Cc5ccccc5)C4)C(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1
InChIInChI=1S/C59H82O7/c1-5-6-9-20-45-26-27-48(37-45)56(4)34-30-51(61)59(50(60)28-25-42(2)17-14-23-43-18-10-7-11-19-43)53(56)49-40-55(3,58(59,64)35-29-47-38-52(62)65-41-47)31-16-33-57(54(63)66-49)32-15-24-46(39-57)36-44-21-12-8-13-22-44/h7-8,10-13,18-19,21-22,38,42,45-46,48-51,53,60-61,64H,5-6,9,14-15,17,20,23-30,32-37,39-41H2,1-4H3/t42-,45+,46+,48-,49-,50-,51-,53+,55+,56+,57-,58-,59+/m1/s1
InChIKeyQCXGOOIWNUFTHR-WKULFASDSA-N
MW903.30 g/mol
LogP11.69
Rot. Bonds18

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

(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (PubChem CID 163097445) has the molecular formula C59H82O7 and a molecular weight of 903.30 g/mol. Its IUPAC name is (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.

Molecular Properties

Compound Name(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
PubChem CID163097445
Molecular FormulaC59H82O7
Molecular Weight903.30 g/mol
Exact Mass902.61
IUPAC Name(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESCCCCC[C@H]1CC[C@@H]([C@]2(C)CC[C@@H](O)[C@@]3([C@H](O)CC[C@H](C)CCCc4ccccc4)[C@H]2[C@H]2C[C@](C)(C#CC[C@@]4(CCC[C@@H](Cc5ccccc5)C4)C(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1
InChIInChI=1S/C59H82O7/c1-5-6-9-20-45-26-27-48(37-45)56(4)34-30-51(61)59(50(60)28-25-42(2)17-14-23-43-18-10-7-11-19-43)53(56)49-40-55(3,58(59,64)35-29-47-38-52(62)65-41-47)31-16-33-57(54(63)66-49)32-15-24-46(39-57)36-44-21-12-8-13-22-44/h7-8,10-13,18-19,21-22,38,42,45-46,48-51,53,60-61,64H,5-6,9,14-15,17,20,23-30,32-37,39-41H2,1-4H3/t42-,45+,46+,48-,49-,50-,51-,53+,55+,56+,57-,58-,59+/m1/s1
InChIKeyQCXGOOIWNUFTHR-WKULFASDSA-N
XLogP11.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.30
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]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 (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The IUPAC name of (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (CID 163097445) is (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.
What is the SMILES notation for (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The canonical SMILES for (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is CCCCC[C@H]1CC[C@@H]([C@]2(C)CC[C@@H](O)[C@@]3([C@H](O)CC[C@H](C)CCCc4ccccc4)[C@H]2[C@H]2C[C@](C)(C#CC[C@@]4(CCC[C@@H](Cc5ccccc5)C4)C(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1.
What is the InChIKey of (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The InChIKey is QCXGOOIWNUFTHR-WKULFASDSA-N. The full InChI is InChI=1S/C59H82O7/c1-5-6-9-20-45-26-27-48(37-45)56(4)34-30-51(61)59(50(60)28-25-42(2)17-14-23-43-18-10-7-11-19-43)53(56)49-40-55(3,58(59,64)35-29-47-38-52(62)65-41-47)31-16-33-57(54(63)66-49)32-15-24-46(39-57)36-44-21-12-8-13-22-44/h7-8,10-13,18-19,21-22,38,42,45-46,48-51,53,60-61,64H,5-6,9,14-15,17,20,23-30,32-37,39-41H2,1-4H3/t42-,45+,46+,48-,49-,50-,51-,53+,55+,56+,57-,58-,59+/m1/s1.
What are the key properties of (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one has a molecular weight of 903.30 g/mol, XLogP of 11.69, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is sourced from PubChem (CID 163097445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).