6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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

C123H180O24 — CID 21344463

About 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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 21344463) has the molecular formula C123H180O24 and a molecular weight of 2042.77 g/mol. Its IUPAC name is 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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: 21344463
• Molecular Formula: C123H180O24
• Molecular Weight: 2042.77 g/mol
• Exact Mass: 2041.29
• IUPAC Name: 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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)C1C1C2CC(CC2C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C2C(C)C3CC2C(C2C(=O)OC(=O)C2C)C3C2C3CC(C2C2C4CC(C2C2C5CC(C2C)C(C)(CC(=O)OC(C)(C)C)C5)C2(CC5CCC2C5)C4)C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C1C1C2CC(CC2CC(=O)OC(C)(C)C)C1C1C(C2C(C)C3CC2C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C2CC1C1(CC3CCC1C3)C2
• InChI: InChI=1S/C123H180O24/c1-54-69-40-79(120(23,110(136)137)77(69)42-83(126)140-52-114(12,13)50-124)89(54)94-65-36-82(123(47-65)45-60-26-28-68(123)30-60)103(94)93-62-31-61(38-85(128)144-112(6,7)8)71(32-62)97(93)92-63-33-72(98(92)90-57(4)104(130)142-107(90)133)73(34-63)106(132)146-117(18,19)116(16,17)118(20,21)147-109(135)88-55(2)70-39-75(88)100(91-58(5)105(131)143-108(91)134)96(70)99-74-41-80(121(24,111(138)139)78(74)43-84(127)141-53-115(14,15)51-125)101(99)95-66-37-81(122(48-66)44-59-25-27-67(122)29-59)102(95)87-56(3)76-35-64(87)46-119(76,22)49-86(129)145-113(9,10)11/h54-82,87-103,124-125H,25-53H2,1-24H3,(H,136,137)(H,138,139)
• InChIKey: ZWXCIDCSBUGKLE-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 359.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.77
LogP ≤ 5	20.26
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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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 21344463) is 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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)C1C1C2CC(CC2C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C2C(C)C3CC2C(C2C(=O)OC(=O)C2C)C3C2C3CC(C2C2C4CC(C2C2C5CC(C2C)C(C)(CC(=O)OC(C)(C)C)C5)C2(CC5CCC2C5)C4)C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C1C1C2CC(CC2CC(=O)OC(C)(C)C)C1C1C(C2C(C)C3CC2C(C)(C(=O)O)C3CC(=O)OCC(C)(C)CO)C2CC1C1(CC3CCC1C3)C2.

What is the InChIKey of 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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 ZWXCIDCSBUGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H180O24/c1-54-69-40-79(120(23,110(136)137)77(69)42-83(126)140-52-114(12,13)50-124)89(54)94-65-36-82(123(47-65)45-60-26-28-68(123)30-60)103(94)93-62-31-61(38-85(128)144-112(6,7)8)71(32-62)97(93)92-63-33-72(98(92)90-57(4)104(130)142-107(90)133)73(34-63)106(132)146-117(18,19)116(16,17)118(20,21)147-109(135)88-55(2)70-39-75(88)100(91-58(5)105(131)143-108(91)134)96(70)99-74-41-80(121(24,111(138)139)78(74)43-84(127)141-53-115(14,15)51-125)101(99)95-66-37-81(122(48-66)44-59-25-27-67(122)29-59)102(95)87-56(3)76-35-64(87)46-119(76,22)49-86(129)145-113(9,10)11/h54-82,87-103,124-125H,25-53H2,1-24H3,(H,136,137)(H,138,139).

What are the key properties of 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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 2042.77 g/mol, XLogP of 20.26, 30 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3'-[3-[5-[4-[5-[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]-3-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,3,4-tetramethylpentan-2-yl]oxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-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 21344463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).