11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid

11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid (PubChem CID 20686347) has the molecular formula C51H60O16 and a molecular weight of 929.02 g/mol. Its IUPAC name is 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name	11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
PubChem CID	20686347
Molecular Formula	C51H60O16
Molecular Weight	929.02 g/mol
Exact Mass	928.39
IUPAC Name	11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
SMILES	CC1=C(CC2=C(CC3=C(CC4C(=O)OC(=O)C4C)C4OC3C3C5OC(C43)C3C4CC(C(C(=O)O)C4C(=O)O)C53)C3OC2C2C4CC(C(=O)OCCO)C(C4)C32)C2OC1CC2C(=O)OC(C)(C)C
InChI	InChI=1S/C51H60O16/c1-15-18(38-28(14-29(15)62-38)50(60)67-51(3,4)5)10-21-23(40-31-20-8-17(30(31)39(21)63-40)9-25(20)48(58)61-7-6-52)12-24-22(11-19-16(2)47(57)66-49(19)59)41-36-37(42(24)64-41)44-33-27-13-26(32(33)43(36)65-44)34(45(53)54)35(27)46(55)56/h16-17,19-20,25-44,52H,6-14H2,1-5H3,(H,53,54)(H,55,56)
InChIKey	CZNIRRXXAPKOFX-UHFFFAOYSA-N
XLogP	3.81
TPSA	227.72 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	12
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?

The IUPAC name of 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid (CID 20686347) is 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid.

What is the SMILES notation for 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?

The canonical SMILES for 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid is CC1=C(CC2=C(CC3=C(CC4C(=O)OC(=O)C4C)C4OC3C3C5OC(C43)C3C4CC(C(C(=O)O)C4C(=O)O)C53)C3OC2C2C4CC(C(=O)OCCO)C(C4)C32)C2OC1CC2C(=O)OC(C)(C)C.

What is the InChIKey of 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?

The InChIKey is CZNIRRXXAPKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60O16/c1-15-18(38-28(14-29(15)62-38)50(60)67-51(3,4)5)10-21-23(40-31-20-8-17(30(31)39(21)63-40)9-25(20)48(58)61-7-6-52)12-24-22(11-19-16(2)47(57)66-49(19)59)41-36-37(42(24)64-41)44-33-27-13-26(32(33)43(36)65-44)34(45(53)54)35(27)46(55)56/h16-17,19-20,25-44,52H,6-14H2,1-5H3,(H,53,54)(H,55,56).

What are the key properties of 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?

Where does this data come from?

All data for 11-[[5-(2-hydroxyethoxycarbonyl)-10-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-en-9-yl]methyl]-12-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-15,16-dioxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid is sourced from PubChem (CID 20686347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).