6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22955744) has the molecular formula C56H81NO16 and a molecular weight of 1024.25 g/mol. Its IUPAC name is 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID	22955744
Molecular Formula	C56H81NO16
Molecular Weight	1024.25 g/mol
Exact Mass	1023.56
IUPAC Name	6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILES	CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCC(O)CN1CCOCC1)C2C(=O)O
InChI	InChI=1S/C56H81NO16/c1-25-27-12-35(46(13-27)54(67)73-56(3,4)5)31(25)18-33-29-15-37(45(17-29)52(65)70-11-8-58)38(33)20-34-28-14-36(44(16-28)49(60)61)39(34)21-41-40(19-32-26(2)51(64)72-53(32)66)43-22-42(41)47(50(62)63)48(43)55(68)71-24-30(59)23-57-6-9-69-10-7-57/h25-48,58-59H,6-24H2,1-5H3,(H,60,61)(H,62,63)
InChIKey	IDVUMNAERFNBAD-UHFFFAOYSA-N
XLogP	4.96
TPSA	249.80 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	19
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.25
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 22955744) is 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCC(O)CN1CCOCC1)C2C(=O)O.

What is the InChIKey of 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is IDVUMNAERFNBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H81NO16/c1-25-27-12-35(46(13-27)54(67)73-56(3,4)5)31(25)18-33-29-15-37(45(17-29)52(65)70-11-8-58)38(33)20-34-28-14-36(44(16-28)49(60)61)39(34)21-41-40(19-32-26(2)51(64)72-53(32)66)43-22-42(41)47(50(62)63)48(43)55(68)71-24-30(59)23-57-6-9-69-10-7-57/h25-48,58-59H,6-24H2,1-5H3,(H,60,61)(H,62,63).

What are the key properties of 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

Where does this data come from?

All data for 6-[[6-carboxy-3-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22955744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).