18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C34H51N7O14 — CID 11767913

About 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 11767913) has the molecular formula C34H51N7O14 and a molecular weight of 781.82 g/mol. Its IUPAC name is 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

• Compound Name: 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• PubChem CID: 11767913
• Molecular Formula: C34H51N7O14
• Molecular Weight: 781.82 g/mol
• Exact Mass: 781.35
• IUPAC Name: 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• SMILES: CC(O)C1NC(=O)C(N)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C34H51N7O14/c1-13-12-41-24(25(13)46)32(53)39-30(51)20(45)11-18(35)28(49)36-21(14(2)42)33(54)40-10-4-5-19(40)29(50)38-23(31(52)37-22(15(3)43)34(41)55)27(48)26(47)16-6-8-17(44)9-7-16/h6-9,13-15,18-27,30,42-48,51H,4-5,10-12,35H2,1-3H3,(H,36,49)(H,37,52)(H,38,50)(H,39,53)
• InChIKey: DRIQIDSUINXSNF-UHFFFAOYSA-N
• XLogP: -6.27
• TPSA: 344.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The IUPAC name of 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 11767913) is 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

What is the SMILES notation for 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The canonical SMILES for 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is CC(O)C1NC(=O)C(N)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The InChIKey is DRIQIDSUINXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O14/c1-13-12-41-24(25(13)46)32(53)39-30(51)20(45)11-18(35)28(49)36-21(14(2)42)33(54)40-10-4-5-19(40)29(50)38-23(31(52)37-22(15(3)43)34(41)55)27(48)26(47)16-6-8-17(44)9-7-16/h6-9,13-15,18-27,30,42-48,51H,4-5,10-12,35H2,1-3H3,(H,36,49)(H,37,52)(H,38,50)(H,39,53).

What are the key properties of 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 781.82 g/mol, XLogP of -6.27, 5 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20,21,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 11767913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).