[(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

C31H56NO15P5 — CID 58402938

IUPAC[(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
SMILESC=CCO[C@@H]1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](C)[C@H](C)CC)O3)C2OP)[C@H](P=O)C1OP
InChIInChI=1S/C31H56NO15P5/c1-8-10-37-29-27(47-51)28(52-36)24(20(42-29)13-39-49)43-30-26(46-50)25(22(35)19(41-30)12-38-48)45-31(7)11-18(40-17(6)34)21(32-16(5)33)23(44-31)15(4)14(3)9-2/h8,14-15,18-30,35H,1,9-13,48-51H2,2-7H3,(H,32,33)/t14-,15-,18+,19?,20?,21-,22+,23?,24+,25?,26?,27?,28+,29-,30+,31-/m1/s1
InChIKeyRBLFVLHINCTFEZ-AGQCYPFKSA-N
MW837.65 g/mol
LogP3.02
Rot. Bonds19

About [(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

[(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 (PubChem CID 58402938) has the molecular formula C31H56NO15P5 and a molecular weight of 837.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58402938
Molecular FormulaC31H56NO15P5
Molecular Weight837.65 g/mol
Exact Mass837.23
IUPAC Name[(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
SMILESC=CCO[C@@H]1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](C)[C@H](C)CC)O3)C2OP)[C@H](P=O)C1OP
InChIInChI=1S/C31H56NO15P5/c1-8-10-37-29-27(47-51)28(52-36)24(20(42-29)13-39-49)43-30-26(46-50)25(22(35)19(41-30)12-38-48)45-31(7)11-18(40-17(6)34)21(32-16(5)33)23(44-31)15(4)14(3)9-2/h8,14-15,18-30,35H,1,9-13,48-51H2,2-7H3,(H,32,33)/t14-,15-,18+,19?,20?,21-,22+,23?,24+,25?,26?,27?,28+,29-,30+,31-/m1/s1
InChIKeyRBLFVLHINCTFEZ-AGQCYPFKSA-N
XLogP3.02
TPSA185.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.65
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 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 (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
(2S,4S,5R)-2-[(3S,4S,6S)-6-[(3S,4S,5R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)oxan-3-yl]oxy-3,5-bis(phosphanyloxy)-6-(phosphanyloxymethyl)oxan-4-ol
CID 58402941
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
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14481106
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68566963
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10574283
N-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89290999
methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 129200878
prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134936576

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@@H]1OC(COP)[C@H](O[C@@H]2OC(COP)[C@H](O)C(O[C@]3(C)C[C@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](C)[C@H](C)CC)O3)C2OP)[C@H](P=O)C1OP.
What is the InChIKey of [(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?
The InChIKey is RBLFVLHINCTFEZ-AGQCYPFKSA-N. The full InChI is InChI=1S/C31H56NO15P5/c1-8-10-37-29-27(47-51)28(52-36)24(20(42-29)13-39-49)43-30-26(46-50)25(22(35)19(41-30)12-38-48)45-31(7)11-18(40-17(6)34)21(32-16(5)33)23(44-31)15(4)14(3)9-2/h8,14-15,18-30,35H,1,9-13,48-51H2,2-7H3,(H,32,33)/t14-,15-,18+,19?,20?,21-,22+,23?,24+,25?,26?,27?,28+,29-,30+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 837.65 g/mol, XLogP of 3.02, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58402938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).