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

C49H68N8O16 — CID 90915126

IUPACtert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O
InChIInChI=1S/C49H68N8O16/c1-8-71-36-17-28(14-15-35(36)72-24-27-12-10-9-11-13-27)16-33(61)38-44(66)55-39(34(62)21-50-7)47(69)57-22-25(2)41(63)40(57)45(67)51-20-29(59)18-31(52-48(70)73-49(4,5)6)42(64)53-37(26(3)58)46(68)56-23-30(60)19-32(56)43(65)54-38/h9-15,17,25-26,29-34,37-41,58-63H,8,16,18-24H2,1-6H3,(H,51,67)(H,52,70)(H,53,64)(H,54,65)(H,55,66)/t25-,26+,29+,30+,31-,32-,33+,34+,37-,38-,39-,40-,41-/m0/s1
InChIKeyQEPRPQQEKJCXOH-KUOPYFDQSA-N
MW1025.12 g/mol
LogP-2.37
Rot. Bonds12

About tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 90915126) has the molecular formula C49H68N8O16 and a molecular weight of 1025.12 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 Nametert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 CID90915126
Molecular FormulaC49H68N8O16
Molecular Weight1025.12 g/mol
Exact Mass1024.48
IUPAC Nametert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O
InChIInChI=1S/C49H68N8O16/c1-8-71-36-17-28(14-15-35(36)72-24-27-12-10-9-11-13-27)16-33(61)38-44(66)55-39(34(62)21-50-7)47(69)57-22-25(2)41(63)40(57)45(67)51-20-29(59)18-31(52-48(70)73-49(4,5)6)42(64)53-37(26(3)58)46(68)56-23-30(60)19-32(56)43(65)54-38/h9-15,17,25-26,29-34,37-41,58-63H,8,16,18-24H2,1-6H3,(H,51,67)(H,52,70)(H,53,64)(H,54,65)(H,55,66)/t25-,26+,29+,30+,31-,32-,33+,34+,37-,38-,39-,40-,41-/m0/s1
InChIKeyQEPRPQQEKJCXOH-KUOPYFDQSA-N
XLogP-2.37
TPSA339.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.12
LogP ≤ 5-2.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 90915126) is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 QEPRPQQEKJCXOH-KUOPYFDQSA-N. The full InChI is InChI=1S/C49H68N8O16/c1-8-71-36-17-28(14-15-35(36)72-24-27-12-10-9-11-13-27)16-33(61)38-44(66)55-39(34(62)21-50-7)47(69)57-22-25(2)41(63)40(57)45(67)51-20-29(59)18-31(52-48(70)73-49(4,5)6)42(64)53-37(26(3)58)46(68)56-23-30(60)19-32(56)43(65)54-38/h9-15,17,25-26,29-34,37-41,58-63H,8,16,18-24H2,1-6H3,(H,51,67)(H,52,70)(H,53,64)(H,54,65)(H,55,66)/t25-,26+,29+,30+,31-,32-,33+,34+,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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 1025.12 g/mol, XLogP of -2.37, 12 rotatable bonds, 11 hydrogen bond donors, and 16 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)-6-[(1R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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 90915126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).