(10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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

C51H82N8O17 — CID 162978471

About (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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

(10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 162978471) has the molecular formula C51H82N8O17 and a molecular weight of 1079.26 g/mol. Its IUPAC name is (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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: (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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: 162978471
• Molecular Formula: C51H82N8O17
• Molecular Weight: 1079.26 g/mol
• Exact Mass: 1078.58
• IUPAC Name: (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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: CC[C@@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)NC(=O)[C@H]2[C@H](O)[C@H](C)CN2C(=O)[C@H]([C@@H](O)CC(N)=O)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@H](C)O)NC1=O
• InChI: InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25-,26-,27-,28+,31+,32+,33+,34+,35-,38-,39+,40-,41-,42-,43-,44-,47+/m1/s1
• InChIKey: DFQUSLQYURJBIT-QZMSPEDGSA-N
• XLogP: -3.10
• TPSA: 411.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.26
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 162978471) is (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 CC[C@@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)NC(=O)[C@H]2[C@H](O)[C@H](C)CN2C(=O)[C@H]([C@@H](O)CC(N)=O)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@H](C)O)NC1=O.

What is the InChIKey of (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 DFQUSLQYURJBIT-QZMSPEDGSA-N. The full InChI is InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25-,26-,27-,28+,31+,32+,33+,34+,35-,38-,39+,40-,41-,42-,43-,44-,47+/m1/s1.

What are the key properties of (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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?

(10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 1079.26 g/mol, XLogP of -3.10, 20 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-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 162978471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).