5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid

C43H56N6O6 — CID 162791667

IUPAC5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid
SMILESNC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)CC(CO)N1
InChIInChI=1S/C43H56N6O6/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/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,48,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49)
InChIKeyOUXJZRDJJXXZKU-UHFFFAOYSA-N
MW752.96 g/mol
LogP4.36
Rot. Bonds20

About 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid

5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid (PubChem CID 162791667) has the molecular formula C43H56N6O6 and a molecular weight of 752.96 g/mol. Its IUPAC name is 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

Molecular Properties

Compound Name5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid
PubChem CID162791667
Molecular FormulaC43H56N6O6
Molecular Weight752.96 g/mol
Exact Mass752.43
IUPAC Name5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid
SMILESNC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)CC(CO)N1
InChIInChI=1S/C43H56N6O6/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/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,48,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49)
InChIKeyOUXJZRDJJXXZKU-UHFFFAOYSA-N
XLogP4.36
TPSA216.15 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 54.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The IUPAC name of 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid (CID 162791667) is 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid.
What is the SMILES notation for 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The canonical SMILES for 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid is NC1=NC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)CC(CO)N1.
What is the InChIKey of 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The InChIKey is OUXJZRDJJXXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O6/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/h1,4-5,7-9,14,16-18,20,23-24,27-28,30,33-34,36,38-39,42,46,48,50,53H,2-3,6,10-13,15,19,21-22,25,44H2,(H,54,55)(H3,45,47,49).
What are the key properties of 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid has a molecular weight of 752.96 g/mol, XLogP of 4.36, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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-(1H-pyrrol-2-ylamino)pent-2-enoic acid is sourced from PubChem (CID 162791667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).