(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid

C56H98N6O25 — CID 90377211

IUPAC(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
SMILESCCCCOC1[C@H](O[C@@H]2C(CO)O[C@@H](OC3C(C(=O)O)OC(O[C@@H]4C(CO)O[C@H](OC)C(C)[C@H]4OCCCC)[C@@H](O)[C@@H]3OCCCC)C(N=[N+]=[N-])[C@H]2O)OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]2N=[N+]=[N-])[C@@H]1OCCCC
InChIInChI=1S/C56H98N6O25/c1-9-15-21-73-38-30(7)52(72-8)79-33(29-65)41(38)83-55-37(67)43(76-24-18-12-4)45(47(86-55)50(68)69)84-53-34(59-61-57)36(66)39(31(27-63)80-53)82-56-49(78-26-20-14-6)44(77-25-19-13-5)46(48(87-56)51(70)71)85-54-35(60-62-58)42(75-23-17-11-3)40(32(28-64)81-54)74-22-16-10-2/h30-49,52-56,63-67H,9-29H2,1-8H3,(H,68,69)(H,70,71)/t30?,31?,32?,33?,34?,35-,36+,37-,38+,39+,40+,41+,42+,43-,44-,45?,46-,47?,48?,49?,52-,53-,54+,55?,56+/m0/s1
InChIKeyCZUZXIXBZKQRQQ-CGBCGHNPSA-N
MW1255.42 g/mol
LogP3.77
Rot. Bonds40

About (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid

(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid (PubChem CID 90377211) has the molecular formula C56H98N6O25 and a molecular weight of 1255.42 g/mol. Its IUPAC name is (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
PubChem CID90377211
Molecular FormulaC56H98N6O25
Molecular Weight1255.42 g/mol
Exact Mass1254.66
IUPAC Name(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
SMILESCCCCOC1[C@H](O[C@@H]2C(CO)O[C@@H](OC3C(C(=O)O)OC(O[C@@H]4C(CO)O[C@H](OC)C(C)[C@H]4OCCCC)[C@@H](O)[C@@H]3OCCCC)C(N=[N+]=[N-])[C@H]2O)OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]2N=[N+]=[N-])[C@@H]1OCCCC
InChIInChI=1S/C56H98N6O25/c1-9-15-21-73-38-30(7)52(72-8)79-33(29-65)41(38)83-55-37(67)43(76-24-18-12-4)45(47(86-55)50(68)69)84-53-34(59-61-57)36(66)39(31(27-63)80-53)82-56-49(78-26-20-14-6)44(77-25-19-13-5)46(48(87-56)51(70)71)85-54-35(60-62-58)42(75-23-17-11-3)40(32(28-64)81-54)74-22-16-10-2/h30-49,52-56,63-67H,9-29H2,1-8H3,(H,68,69)(H,70,71)/t30?,31?,32?,33?,34?,35-,36+,37-,38+,39+,40+,41+,42+,43-,44-,45?,46-,47?,48?,49?,52-,53-,54+,55?,56+/m0/s1
InChIKeyCZUZXIXBZKQRQQ-CGBCGHNPSA-N
XLogP3.77
TPSA420.95 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.42
LogP ≤ 53.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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'}

Analyze (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 156597168
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
CID 118462378
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane
CID 159597259
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
CID 167593048
[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate
CID 157452618
(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid
CID 89289541
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-(4-oxobutoxy)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11249712
(2R,3S,4S,5S)-4-azido-5-[[(2R,3S,4S,5S)-3-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-octoxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)oxolan-3-ol
CID 11296121

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid (CID 90377211) is (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid is CCCCOC1[C@H](O[C@@H]2C(CO)O[C@@H](OC3C(C(=O)O)OC(O[C@@H]4C(CO)O[C@H](OC)C(C)[C@H]4OCCCC)[C@@H](O)[C@@H]3OCCCC)C(N=[N+]=[N-])[C@H]2O)OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]2N=[N+]=[N-])[C@@H]1OCCCC.
What is the InChIKey of (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid?
The InChIKey is CZUZXIXBZKQRQQ-CGBCGHNPSA-N. The full InChI is InChI=1S/C56H98N6O25/c1-9-15-21-73-38-30(7)52(72-8)79-33(29-65)41(38)83-55-37(67)43(76-24-18-12-4)45(47(86-55)50(68)69)84-53-34(59-61-57)36(66)39(31(27-63)80-53)82-56-49(78-26-20-14-6)44(77-25-19-13-5)46(48(87-56)51(70)71)85-54-35(60-62-58)42(75-23-17-11-3)40(32(28-64)81-54)74-22-16-10-2/h30-49,52-56,63-67H,9-29H2,1-8H3,(H,68,69)(H,70,71)/t30?,31?,32?,33?,34?,35-,36+,37-,38+,39+,40+,41+,42+,43-,44-,45?,46-,47?,48?,49?,52-,53-,54+,55?,56+/m0/s1.
What are the key properties of (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid?
(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid has a molecular weight of 1255.42 g/mol, XLogP of 3.77, 40 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90377211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).