(3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride

C34H52ClN7O15 — CID 134693051

About (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride

(3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride (PubChem CID 134693051) has the molecular formula C34H52ClN7O15 and a molecular weight of 834.28 g/mol. Its IUPAC name is (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride.

Molecular Properties

• Compound Name: (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride
• PubChem CID: 134693051
• Molecular Formula: C34H52ClN7O15
• Molecular Weight: 834.28 g/mol
• Exact Mass: 833.32
• IUPAC Name: (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride
• SMILES: CC(O)C1NC(=O)[C@@H](N)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](C(C)O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.Cl
• InChI: InChI=1S/C34H51N7O15.ClH/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15;/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54);1H/t12-,13?,14?,17+,18-,19-,20+,21?,22-,23?,24-,25-,26?,27?,30+;/m0./s1
• InChIKey: FKIXKMLIKIOEJP-MWEQQFCFSA-N
• XLogP: -6.88
• TPSA: 365.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.28
LogP ≤ 5	-6.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride?

The IUPAC name of (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride (CID 134693051) is (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride.

What is the SMILES notation for (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride?

The canonical SMILES for (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride is CC(O)C1NC(=O)[C@@H](N)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](C(C)O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.Cl.

What is the InChIKey of (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride?

The InChIKey is FKIXKMLIKIOEJP-MWEQQFCFSA-N. The full InChI is InChI=1S/C34H51N7O15.ClH/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15;/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54);1H/t12-,13?,14?,17+,18-,19-,20+,21?,22-,23?,24-,25-,26?,27?,30+;/m0./s1.

What are the key properties of (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride?

(3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride has a molecular weight of 834.28 g/mol, XLogP of -6.88, 5 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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;hydrochloride is sourced from PubChem (CID 134693051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).