N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride

C56H81Cl2N9O14 — CID 11679713

About N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride

N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride (PubChem CID 11679713) has the molecular formula C56H81Cl2N9O14 and a molecular weight of 1175.22 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride
• PubChem CID: 11679713
• Molecular Formula: C56H81Cl2N9O14
• Molecular Weight: 1175.22 g/mol
• Exact Mass: 1173.53
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CC(NCCN)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)Cc4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1.Cl.Cl
• InChI: InChI=1S/C56H79N9O14.2ClH/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73;;/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74);2*1H/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-;;/m0../s1
• InChIKey: HTZHCOSBKYYJQR-VHRLRBKPSA-N
• XLogP: -0.22
• TPSA: 354.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.22
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride (CID 11679713) is N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride is CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CC(NCCN)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)Cc4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1.Cl.Cl.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride?

The InChIKey is HTZHCOSBKYYJQR-VHRLRBKPSA-N. The full InChI is InChI=1S/C56H79N9O14.2ClH/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73;;/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74);2*1H/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-;;/m0../s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride?

N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride has a molecular weight of 1175.22 g/mol, XLogP of -0.22, 19 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide;dihydrochloride is sourced from PubChem (CID 11679713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).