6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C114H170O24 — CID 21344462

About 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 21344462) has the molecular formula C114H170O24 and a molecular weight of 1924.59 g/mol. Its IUPAC name is 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 21344462
• Molecular Formula: C114H170O24
• Molecular Weight: 1924.59 g/mol
• Exact Mass: 1923.21
• IUPAC Name: 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2CC(=O)OC(C)(C)C)C1C1C(C2C(C)C3CC2C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C2CC1C1(CC3CCC1C3)C2)C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C(C)(CC1C2CC(C1C1C3CC(C1C1C4CC(C1C)C(C)(CC(=O)OC(C)(C)C)C4)C1(CC4CCC1C4)C3)C(C)(C(=O)O)C2CC(=O)OCC(C)(C)CO)C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C114H170O24/c1-54-67-38-75(111(24,97(125)126)73(67)40-79(117)131-52-103(11,12)50-115)84(54)86-63-35-78(114(45-63)43-59-27-29-66(114)31-59)90(86)85-61-32-60(37-81(119)135-101(5,6)7)68(33-61)70(85)47-109(22,91-56(3)93(121)133-95(91)123)99(129)137-106(17,18)105(15,16)107(19,20)138-100(130)110(23,92-57(4)94(122)134-96(92)124)48-71-69-39-76(112(25,98(127)128)74(69)41-80(118)132-53-104(13,14)51-116)88(71)87-64-36-77(113(46-64)42-58-26-28-65(113)30-58)89(87)83-55(2)72-34-62(83)44-108(72,21)49-82(120)136-102(8,9)10/h54-78,83-92,115-116H,26-53H2,1-25H3,(H,125,126)(H,127,128)
• InChIKey: WSXUERVPAWBNOM-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 359.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.59
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 21344462) is 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2CC(=O)OC(C)(C)C)C1C1C(C2C(C)C3CC2C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C2CC1C1(CC3CCC1C3)C2)C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C(C)(CC1C2CC(C1C1C3CC(C1C1C4CC(C1C)C(C)(CC(=O)OC(C)(C)C)C4)C1(CC4CCC1C4)C3)C(C)(C(=O)O)C2CC(=O)OCC(C)(C)CO)C1C(=O)OC(=O)C1C.

What is the InChIKey of 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is WSXUERVPAWBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H170O24/c1-54-67-38-75(111(24,97(125)126)73(67)40-79(117)131-52-103(11,12)50-115)84(54)86-63-35-78(114(45-63)43-59-27-29-66(114)31-59)90(86)85-61-32-60(37-81(119)135-101(5,6)7)68(33-61)70(85)47-109(22,91-56(3)93(121)133-95(91)123)99(129)137-106(17,18)105(15,16)107(19,20)138-100(130)110(23,92-57(4)94(122)134-96(92)124)48-71-69-39-76(112(25,98(127)128)74(69)41-80(118)132-53-104(13,14)51-116)88(71)87-64-36-77(113(46-64)42-58-26-28-65(113)30-58)89(87)83-55(2)72-34-62(83)44-108(72,21)49-82(120)136-102(8,9)10/h54-78,83-92,115-116H,26-53H2,1-25H3,(H,125,126)(H,127,128).

What are the key properties of 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?

6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1924.59 g/mol, XLogP of 19.03, 32 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3'-[3-[3-[4-[3-[5-carboxy-3-[3'-[3,5-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-6-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl]-3-[2-(3-hydroxy-2,2-dimethylpropoxy)-2-oxoethyl]-2,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 21344462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).