1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione

C54H58N2O14 — CID 161477659

IUPAC1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.O=C1C=CC(=O)N1
InChIInChI=1S/C50H55NO12.C4H3NO2/c1-8-48(6,45(58)62-27-50-36-15-11-9-13-34(36)38(35-14-10-12-16-37(35)50)39-40(50)42(55)51-41(39)54)26-49(7,23-28(2)43(56)63-47(3,4)5)46(59)61-25-33(53)24-60-44(57)31-18-17-30-22-32(52)20-19-29(30)21-31;6-3-1-2-4(7)5-3/h9-22,28,33,38-40,52-53H,8,23-27H2,1-7H3,(H,51,54,55);1-2H,(H,5,6,7)
InChIKeyWDXUEZXRSJAJDQ-UHFFFAOYSA-N
MW959.06 g/mol
LogP5.86
Rot. Bonds15

About 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione

1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione (PubChem CID 161477659) has the molecular formula C54H58N2O14 and a molecular weight of 959.06 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione
PubChem CID161477659
Molecular FormulaC54H58N2O14
Molecular Weight959.06 g/mol
Exact Mass958.39
IUPAC Name1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.O=C1C=CC(=O)N1
InChIInChI=1S/C50H55NO12.C4H3NO2/c1-8-48(6,45(58)62-27-50-36-15-11-9-13-34(36)38(35-14-10-12-16-37(35)50)39-40(50)42(55)51-41(39)54)26-49(7,23-28(2)43(56)63-47(3,4)5)46(59)61-25-33(53)24-60-44(57)31-18-17-30-22-32(52)20-19-29(30)21-31;6-3-1-2-4(7)5-3/h9-22,28,33,38-40,52-53H,8,23-27H2,1-7H3,(H,51,54,55);1-2H,(H,5,6,7)
InChIKeyWDXUEZXRSJAJDQ-UHFFFAOYSA-N
XLogP5.86
TPSA238.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione with MolForge

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Related Compounds

7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 161207053
1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 157331188
2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid
CID 139212548
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158265397
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid
CID 163678453
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102044844
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate
CID 155656351
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione?
The IUPAC name of 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione (CID 161477659) is 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione?
The canonical SMILES for 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione is CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1ccc2cc(O)ccc2c1)C(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.O=C1C=CC(=O)N1.
What is the InChIKey of 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione?
The InChIKey is WDXUEZXRSJAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55NO12.C4H3NO2/c1-8-48(6,45(58)62-27-50-36-15-11-9-13-34(36)38(35-14-10-12-16-37(35)50)39-40(50)42(55)51-41(39)54)26-49(7,23-28(2)43(56)63-47(3,4)5)46(59)61-25-33(53)24-60-44(57)31-18-17-30-22-32(52)20-19-29(30)21-31;6-3-1-2-4(7)5-3/h9-22,28,33,38-40,52-53H,8,23-27H2,1-7H3,(H,51,54,55);1-2H,(H,5,6,7).
What are the key properties of 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione?
1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione has a molecular weight of 959.06 g/mol, XLogP of 5.86, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;pyrrole-2,5-dione is sourced from PubChem (CID 161477659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).