16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

C32H50N8O16 — CID 90296647

About 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (PubChem CID 90296647) has the molecular formula C32H50N8O16 and a molecular weight of 802.79 g/mol. Its IUPAC name is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid.

Molecular Properties

• Compound Name: 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
• PubChem CID: 90296647
• Molecular Formula: C32H50N8O16
• Molecular Weight: 802.79 g/mol
• Exact Mass: 802.33
• IUPAC Name: 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
• SMILES: C/C=C(\C)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC1=O
• InChI: InChI=1S/C32H50N8O16/c1-6-12(4)25(48)34-8-15-27(50)37-16(10-41)17(43)7-14(11(2)3)26(49)39-20(22(45)23(46)24(33)47)30(53)38-19(13(5)42)29(52)35-9-18(44)28(51)40-21(32(55)56)31(54)36-15/h6,11,13-16,18-23,41-42,44-46H,7-10H2,1-5H3,(H2,33,47)(H,34,48)(H,35,52)(H,36,54)(H,37,50)(H,38,53)(H,39,49)(H,40,51)(H,55,56)/b12-6+
• InChIKey: YAGKIJXMVGKLCG-WUXMJOGZSA-N
• XLogP: -8.12
• TPSA: 402.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.79
LogP ≤ 5	-8.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

The IUPAC name of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (CID 90296647) is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid.

What is the SMILES notation for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

The canonical SMILES for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is C/C=C(\C)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC1=O.

What is the InChIKey of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

The InChIKey is YAGKIJXMVGKLCG-WUXMJOGZSA-N. The full InChI is InChI=1S/C32H50N8O16/c1-6-12(4)25(48)34-8-15-27(50)37-16(10-41)17(43)7-14(11(2)3)26(49)39-20(22(45)23(46)24(33)47)30(53)38-19(13(5)42)29(52)35-9-18(44)28(51)40-21(32(55)56)31(54)36-15/h6,11,13-16,18-23,41-42,44-46H,7-10H2,1-5H3,(H2,33,47)(H,34,48)(H,35,52)(H,36,54)(H,37,50)(H,38,53)(H,39,49)(H,40,51)(H,55,56)/b12-6+.

What are the key properties of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid has a molecular weight of 802.79 g/mol, XLogP of -8.12, 10 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is sourced from PubChem (CID 90296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).