9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C63H88O11 — CID 59102918

IUPAC9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC(C(=O)O)C(C(=O)OCOCC1C2CCC(C2)C1C)C1C2CC(C3C4CC(CC4C(=O)O)C23)C1C1C2CC(C3C4CC(CC4C(=O)OCOC4C5CCC(C5)C4C)C23)C1C1C(C)C2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C63H88O11/c1-23-27-5-7-29(9-27)45(23)20-71-21-73-63(70)48(26(4)60(65)66)56-41-18-44(53-35-11-31(49(41)53)13-37(35)61(67)68)58(56)57-42-19-43(55(57)47-25(3)34-17-40(47)51-33-15-39(52(34)51)46(64)16-33)54-36-12-32(50(42)54)14-38(36)62(69)74-22-72-59-24(2)28-6-8-30(59)10-28/h23-59,64H,5-22H2,1-4H3,(H,65,66)(H,67,68)
InChIKeyDDIDAXJAPAEPMX-UHFFFAOYSA-N
MW1021.39 g/mol
LogP9.64
Rot. Bonds15

About 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 59102918) has the molecular formula C63H88O11 and a molecular weight of 1021.39 g/mol. Its IUPAC name is 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID59102918
Molecular FormulaC63H88O11
Molecular Weight1021.39 g/mol
Exact Mass1020.63
IUPAC Name9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC(C(=O)O)C(C(=O)OCOCC1C2CCC(C2)C1C)C1C2CC(C3C4CC(CC4C(=O)O)C23)C1C1C2CC(C3C4CC(CC4C(=O)OCOC4C5CCC(C5)C4C)C23)C1C1C(C)C2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C63H88O11/c1-23-27-5-7-29(9-27)45(23)20-71-21-73-63(70)48(26(4)60(65)66)56-41-18-44(53-35-11-31(49(41)53)13-37(35)61(67)68)58(56)57-42-19-43(55(57)47-25(3)34-17-40(47)51-33-15-39(52(34)51)46(64)16-33)54-36-12-32(50(42)54)14-38(36)62(69)74-22-72-59-24(2)28-6-8-30(59)10-28/h23-59,64H,5-22H2,1-4H3,(H,65,66)(H,67,68)
InChIKeyDDIDAXJAPAEPMX-UHFFFAOYSA-N
XLogP9.64
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.39
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid with MolForge

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Related Compounds

3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid
CID 59102903
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid
CID 59102916
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 89094115
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
CID 90763273
2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 161083585
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid
CID 59102887
2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
ethoxymethyl 10-(2-hydroxyprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 143156816

Frequently Asked Questions

What is the IUPAC name of 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 59102918) is 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CC(C(=O)O)C(C(=O)OCOCC1C2CCC(C2)C1C)C1C2CC(C3C4CC(CC4C(=O)O)C23)C1C1C2CC(C3C4CC(CC4C(=O)OCOC4C5CCC(C5)C4C)C23)C1C1C(C)C2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is DDIDAXJAPAEPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88O11/c1-23-27-5-7-29(9-27)45(23)20-71-21-73-63(70)48(26(4)60(65)66)56-41-18-44(53-35-11-31(49(41)53)13-37(35)61(67)68)58(56)57-42-19-43(55(57)47-25(3)34-17-40(47)51-33-15-39(52(34)51)46(64)16-33)54-36-12-32(50(42)54)14-38(36)62(69)74-22-72-59-24(2)28-6-8-30(59)10-28/h23-59,64H,5-22H2,1-4H3,(H,65,66)(H,67,68).
What are the key properties of 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 1021.39 g/mol, XLogP of 9.64, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 59102918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).