(10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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

C55H90N10O16 — CID 178009028

About (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 178009028) has the molecular formula C55H90N10O16 and a molecular weight of 1147.38 g/mol. Its IUPAC name is (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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: 178009028
• Molecular Formula: C55H90N10O16
• Molecular Weight: 1147.38 g/mol
• Exact Mass: 1146.65
• IUPAC Name: (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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](CNC(=O)CN(C)C)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O
• InChI: InChI=1S/C55H90N10O16/c1-7-30(2)22-31(3)14-12-10-8-9-11-13-15-44(74)58-36-25-40(70)37(27-57-45(75)29-63(5)6)59-53(79)49-39(69)20-21-64(49)55(81)48(42(72)26-43(56)73)62-52(78)47(41(71)23-33-16-18-34(67)19-17-33)61-51(77)38-24-35(68)28-65(38)54(80)46(32(4)66)60-50(36)76/h16-19,30-32,35-42,46-49,66-72H,7-15,20-29H2,1-6H3,(H2,56,73)(H,57,75)(H,58,74)(H,59,79)(H,60,76)(H,61,77)(H,62,78)/t30-,31+,32+,35+,36-,37+,38?,39-,40+,41?,42+,46?,47?,48?,49?/m0/s1
• InChIKey: GMPWXVYIYXFXGU-HCINXFGJSA-N
• XLogP: -3.10
• TPSA: 403.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.38
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	14
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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 178009028) is (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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](CNC(=O)CN(C)C)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O.

What is the InChIKey of (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 GMPWXVYIYXFXGU-HCINXFGJSA-N. The full InChI is InChI=1S/C55H90N10O16/c1-7-30(2)22-31(3)14-12-10-8-9-11-13-15-44(74)58-36-25-40(70)37(27-57-45(75)29-63(5)6)59-53(79)49-39(69)20-21-64(49)55(81)48(42(72)26-43(56)73)62-52(78)47(41(71)23-33-16-18-34(67)19-17-33)61-51(77)38-24-35(68)28-65(38)54(80)46(32(4)66)60-50(36)76/h16-19,30-32,35-42,46-49,66-72H,7-15,20-29H2,1-6H3,(H2,56,73)(H,57,75)(H,58,74)(H,59,79)(H,60,76)(H,61,77)(H,62,78)/t30-,31+,32+,35+,36-,37+,38?,39-,40+,41?,42+,46?,47?,48?,49?/m0/s1.

What are the key properties of (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 1147.38 g/mol, XLogP of -3.10, 24 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 178009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).