methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C35H58NO23P5 — CID 140560756

IUPACmethyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCO[C@@H]1OC(COP)[C@@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H]2OP)C(OP)[C@@H]1OP
InChIInChI=1S/C35H58NO23P5/c1-8-9-45-32-31(59-64)29(57-62)26(22(53-32)13-48-61)54-33-30(58-63)28(24(42)20(52-33)12-47-60)56-35(34(43)44-7)10-19(49-16(4)39)23(36-14(2)37)27(55-35)25(51-18(6)41)21(50-17(5)40)11-46-15(3)38/h8,19-33,42H,1,9-13,60-64H2,2-7H3,(H,36,37)/t19-,20?,21+,22?,23+,24-,25+,26+,27?,28?,29?,30-,31-,32+,33-,35-/m0/s1
InChIKeyBRZYMOAAALBTRC-UTYYMYPASA-N
MW1015.70 g/mol
LogP-0.57
Rot. Bonds23

About methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 140560756) has the molecular formula C35H58NO23P5 and a molecular weight of 1015.70 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID140560756
Molecular FormulaC35H58NO23P5
Molecular Weight1015.70 g/mol
Exact Mass1015.21
IUPAC Namemethyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCO[C@@H]1OC(COP)[C@@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H]2OP)C(OP)[C@@H]1OP
InChIInChI=1S/C35H58NO23P5/c1-8-9-45-32-31(59-64)29(57-62)26(22(53-32)13-48-61)54-33-30(58-63)28(24(42)20(52-33)12-47-60)56-35(34(43)44-7)10-19(49-16(4)39)23(36-14(2)37)27(55-35)25(51-18(6)41)21(50-17(5)40)11-46-15(3)38/h8,19-33,42H,1,9-13,60-64H2,2-7H3,(H,36,37)/t19-,20?,21+,22?,23+,24-,25+,26+,27?,28?,29?,30-,31-,32+,33-,35-/m0/s1
InChIKeyBRZYMOAAALBTRC-UTYYMYPASA-N
XLogP-0.57
TPSA282.36 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.70
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate 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

methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 89469364
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
methyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-ethoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10820281
methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 640286
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
[(2R,4S,5R)-5-acetamido-2-[(3S,4S,6S)-3-hydroxy-5-phosphanyloxy-2-(phosphanyloxymethyl)-6-[(3S,4S,6R)-5-phosphanyloxy-2-(phosphanyloxymethyl)-4-phosphoroso-6-prop-2-enoxyoxan-3-yl]oxyoxan-4-yl]oxy-2-methyl-6-[(2R,3R)-3-methylpentan-2-yl]oxan-4-yl] acetate
CID 58402938
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 88883421
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613
methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177407459
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 140560756) is methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCO[C@@H]1OC(COP)[C@@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H]2OP)C(OP)[C@@H]1OP.
What is the InChIKey of methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is BRZYMOAAALBTRC-UTYYMYPASA-N. The full InChI is InChI=1S/C35H58NO23P5/c1-8-9-45-32-31(59-64)29(57-62)26(22(53-32)13-48-61)54-33-30(58-63)28(24(42)20(52-33)12-47-60)56-35(34(43)44-7)10-19(49-16(4)39)23(36-14(2)37)27(55-35)25(51-18(6)41)21(50-17(5)40)11-46-15(3)38/h8,19-33,42H,1,9-13,60-64H2,2-7H3,(H,36,37)/t19-,20?,21+,22?,23+,24-,25+,26+,27?,28?,29?,30-,31-,32+,33-,35-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1015.70 g/mol, XLogP of -0.57, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 140560756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).