N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C53H90N10O15 — CID 10170655

About N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 10170655) has the molecular formula C53H90N10O15 and a molecular weight of 1107.36 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 10170655
• Molecular Formula: C53H90N10O15
• Molecular Weight: 1107.36 g/mol
• Exact Mass: 1106.66
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](C(O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)O)NC1=O
• InChI: InChI=1S/C53H90N10O15/c1-6-28(2)23-29(3)13-11-9-7-8-10-12-14-39(69)57-35-25-38(68)47(56-22-21-55)61-51(76)43-44(70)30(4)26-63(43)53(78)41(37(67)19-20-54)59-50(75)42(46(72)45(71)32-15-17-33(65)18-16-32)60-49(74)36-24-34(66)27-62(36)52(77)40(31(5)64)58-48(35)73/h15-18,28-31,34-38,40-47,56,64-68,70-72H,6-14,19-27,54-55H2,1-5H3,(H,57,69)(H,58,73)(H,59,75)(H,60,74)(H,61,76)/t28?,29?,30-,31?,34+,35-,36-,37?,38+,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: YBNIWIIAXWSRRO-ZEEKSLIGSA-N
• XLogP: -3.07
• TPSA: 412.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.36
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 10170655) is N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](C(O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)O)NC1=O.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is YBNIWIIAXWSRRO-ZEEKSLIGSA-N. The full InChI is InChI=1S/C53H90N10O15/c1-6-28(2)23-29(3)13-11-9-7-8-10-12-14-39(69)57-35-25-38(68)47(56-22-21-55)61-51(76)43-44(70)30(4)26-63(43)53(78)41(37(67)19-20-54)59-50(75)42(46(72)45(71)32-15-17-33(65)18-16-32)60-49(74)36-24-34(66)27-62(36)52(77)40(31(5)64)58-48(35)73/h15-18,28-31,34-38,40-47,56,64-68,70-72H,6-14,19-27,54-55H2,1-5H3,(H,57,69)(H,58,73)(H,59,75)(H,60,74)(H,61,76)/t28?,29?,30-,31?,34+,35-,36-,37?,38+,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1107.36 g/mol, XLogP of -3.07, 23 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-21-(2-aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 10170655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).