2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate

C51H70N8O18 — CID 158870659

IUPAC2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate
SMILES[C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCCOC(C)=O)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/C51H70N8O18/c1-26-23-59-42(43(26)66)47(70)53-21-31(62)19-33(54-50(73)77-51(4,5)6)44(67)55-39(27(2)60)48(71)58-24-32(63)20-34(58)45(68)56-40(46(69)57-41(49(59)72)36(65)22-52-7)35(64)17-30-13-14-37(76-25-29-11-9-8-10-12-29)38(18-30)75-16-15-74-28(3)61/h8-14,18,26-27,31-36,39-43,60,62-66H,15-17,19-25H2,1-6H3,(H,53,70)(H,54,73)(H,55,67)(H,56,68)(H,57,69)/t26-,27+,31+,32+,33+,34-,35+,36+,39-,40-,41-,42-,43-/m0/s1
InChIKeyJBUMFNWUHZBOAZ-IRCOBADISA-N
MW1083.16 g/mol
LogP-2.83
Rot. Bonds14

About 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate

2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate (PubChem CID 158870659) has the molecular formula C51H70N8O18 and a molecular weight of 1083.16 g/mol. Its IUPAC name is 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate
PubChem CID158870659
Molecular FormulaC51H70N8O18
Molecular Weight1083.16 g/mol
Exact Mass1082.48
IUPAC Name2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate
SMILES[C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCCOC(C)=O)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/C51H70N8O18/c1-26-23-59-42(43(26)66)47(70)53-21-31(62)19-33(54-50(73)77-51(4,5)6)44(67)55-39(27(2)60)48(71)58-24-32(63)20-34(58)45(68)56-40(46(69)57-41(49(59)72)36(65)22-52-7)35(64)17-30-13-14-37(76-25-29-11-9-8-10-12-29)38(18-30)75-16-15-74-28(3)61/h8-14,18,26-27,31-36,39-43,60,62-66H,15-17,19-25H2,1-6H3,(H,53,70)(H,54,73)(H,55,67)(H,56,68)(H,57,69)/t26-,27+,31+,32+,33+,34-,35+,36+,39-,40-,41-,42-,43-/m0/s1
InChIKeyJBUMFNWUHZBOAZ-IRCOBADISA-N
XLogP-2.83
TPSA365.85 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.16
LogP ≤ 5-2.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate?
The IUPAC name of 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate (CID 158870659) is 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate.
What is the SMILES notation for 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate?
The canonical SMILES for 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OCCOC(C)=O)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 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate?
The InChIKey is JBUMFNWUHZBOAZ-IRCOBADISA-N. The full InChI is InChI=1S/C51H70N8O18/c1-26-23-59-42(43(26)66)47(70)53-21-31(62)19-33(54-50(73)77-51(4,5)6)44(67)55-39(27(2)60)48(71)58-24-32(63)20-34(58)45(68)56-40(46(69)57-41(49(59)72)36(65)22-52-7)35(64)17-30-13-14-37(76-25-29-11-9-8-10-12-29)38(18-30)75-16-15-74-28(3)61/h8-14,18,26-27,31-36,39-43,60,62-66H,15-17,19-25H2,1-6H3,(H,53,70)(H,54,73)(H,55,67)(H,56,68)(H,57,69)/t26-,27+,31+,32+,33+,34-,35+,36+,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate?
2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate has a molecular weight of 1083.16 g/mol, XLogP of -2.83, 14 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-phenylmethoxyphenoxy]ethyl acetate is sourced from PubChem (CID 158870659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).