tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate

C49H69N11O17 — CID 59524854

About tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate

tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate (PubChem CID 59524854) has the molecular formula C49H69N11O17 and a molecular weight of 1084.15 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate
• PubChem CID: 59524854
• Molecular Formula: C49H69N11O17
• Molecular Weight: 1084.15 g/mol
• Exact Mass: 1083.49
• IUPAC Name: tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=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)Cc2ccc(OCc3ccccc3)c(OCCN=[N+]=[N-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C49H69N11O17/c1-24-21-60-40(41(24)67)45(71)52-20-28(62)17-30(54-48(74)77-49(3,4)5)42(68)55-37(25(2)61)46(72)59-22-29(63)18-31(59)43(69)56-38(44(70)57-39(47(60)73)33(65)19-36(50)66)32(64)15-27-11-12-34(35(16-27)75-14-13-53-58-51)76-23-26-9-7-6-8-10-26/h6-12,16,24-25,28-33,37-41,61-65,67H,13-15,17-23H2,1-5H3,(H2,50,66)(H,52,71)(H,54,74)(H,55,68)(H,56,69)(H,57,70)/t24-,25+,28+,29+,30-,31-,32+,33+,37-,38-,39-,40-,41-/m0/s1
• InChIKey: NYUNIUTUGHPSCA-KLKSSACESA-N
• XLogP: -3.13
• TPSA: 427.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.15
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate?

The IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate (CID 59524854) is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate?

The canonical SMILES for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=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)Cc2ccc(OCc3ccccc3)c(OCCN=[N+]=[N-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate?

The InChIKey is NYUNIUTUGHPSCA-KLKSSACESA-N. The full InChI is InChI=1S/C49H69N11O17/c1-24-21-60-40(41(24)67)45(71)52-20-28(62)17-30(54-48(74)77-49(3,4)5)42(68)55-37(25(2)61)46(72)59-22-29(63)18-31(59)43(69)56-38(44(70)57-39(47(60)73)33(65)19-36(50)66)32(64)15-27-11-12-34(35(16-27)75-14-13-53-58-51)76-23-26-9-7-6-8-10-26/h6-12,16,24-25,28-33,37-41,61-65,67H,13-15,17-23H2,1-5H3,(H2,50,66)(H,52,71)(H,54,74)(H,55,68)(H,56,69)(H,57,70)/t24-,25+,28+,29+,30-,31-,32+,33+,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate?

tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate has a molecular weight of 1084.15 g/mol, XLogP of -3.13, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-[3-(2-azidoethoxy)-4-phenylmethoxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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]carbamate is sourced from PubChem (CID 59524854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).