[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C43H55N6O6- — CID 162791666

IUPAC[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)[N-]c2ccc[nH]2)CC(CO)N1
InChIInChI=1S/C43H55N6O6/c44-33(11-6-27(24-52)3-2-15-50)12-10-28-8-9-30-19-32-18-29-7-5-26(13-16-51)17-31(29)20-35(32)42(28)36(30)22-39(48-40-4-1-14-46-40)37(23-41(54)55)38-21-34(25-53)47-43(45)49-38/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49)/q-1
InChIKeyLAPQJEUEVVXZAD-UHFFFAOYSA-N
MW751.95 g/mol
LogP4.96
Rot. Bonds20

About [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162791666) has the molecular formula C43H55N6O6- and a molecular weight of 751.95 g/mol. Its IUPAC name is [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162791666
Molecular FormulaC43H55N6O6-
Molecular Weight751.95 g/mol
Exact Mass751.42
IUPAC Name[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)[N-]c2ccc[nH]2)CC(CO)N1
InChIInChI=1S/C43H55N6O6/c44-33(11-6-27(24-52)3-2-15-50)12-10-28-8-9-30-19-32-18-29-7-5-26(13-16-51)17-31(29)20-35(32)42(28)36(30)22-39(48-40-4-1-14-46-40)37(23-41(54)55)38-21-34(25-53)47-43(45)49-38/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49)/q-1
InChIKeyLAPQJEUEVVXZAD-UHFFFAOYSA-N
XLogP4.96
TPSA218.22 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 54.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162791666) is [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is NC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)[N-]c2ccc[nH]2)CC(CO)N1.
What is the InChIKey of [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is LAPQJEUEVVXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N6O6/c44-33(11-6-27(24-52)3-2-15-50)12-10-28-8-9-30-19-32-18-29-7-5-26(13-16-51)17-31(29)20-35(32)42(28)36(30)22-39(48-40-4-1-14-46-40)37(23-41(54)55)38-21-34(25-53)47-43(45)49-38/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49)/q-1.
What are the key properties of [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
[1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 751.95 g/mol, XLogP of 4.96, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162791666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).