[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate

C77H93N3O32P2 — CID 58693654

IUPAC[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(NC(=O)CC(P(C)(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C77H93N3O32P2/c1-46(81)95-42-60(78-64(90)36-65(113(10,93)101-39-57-30-20-13-21-31-57)114(94,102-40-58-32-22-14-23-33-58)103-41-59-34-24-15-25-35-59)68(105-51(6)86)69(61(104-50(5)85)43-96-47(2)82)111-74-67(80-77(92)100-38-56-28-18-12-19-29-56)73(108-54(9)89)71(63(110-74)45-98-49(4)84)112-75-66(79-76(91)99-37-55-26-16-11-17-27-55)72(107-53(8)88)70(106-52(7)87)62(109-75)44-97-48(3)83/h11-35,60-63,65-75H,36-45H2,1-10H3,(H,78,90)(H,79,91)(H,80,92)/t60?,61?,62?,63?,65?,66?,67?,68-,69+,70+,71+,72-,73-,74+,75+,113?/m1/s1
InChIKeyRIVZWTLIUIUZKE-DQOQTKHLSA-N
MW1634.53 g/mol
LogP7.66
Rot. Bonds40

About [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate

[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 58693654) has the molecular formula C77H93N3O32P2 and a molecular weight of 1634.53 g/mol. Its IUPAC name is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID58693654
Molecular FormulaC77H93N3O32P2
Molecular Weight1634.53 g/mol
Exact Mass1633.52
IUPAC Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(NC(=O)CC(P(C)(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C77H93N3O32P2/c1-46(81)95-42-60(78-64(90)36-65(113(10,93)101-39-57-30-20-13-21-31-57)114(94,102-40-58-32-22-14-23-33-58)103-41-59-34-24-15-25-35-59)68(105-51(6)86)69(61(104-50(5)85)43-96-47(2)82)111-74-67(80-77(92)100-38-56-28-18-12-19-29-56)73(108-54(9)89)71(63(110-74)45-98-49(4)84)112-75-66(79-76(91)99-37-55-26-16-11-17-27-55)72(107-53(8)88)70(106-52(7)87)62(109-75)44-97-48(3)83/h11-35,60-63,65-75H,36-45H2,1-10H3,(H,78,90)(H,79,91)(H,80,92)/t60?,61?,62?,63?,65?,66?,67?,68-,69+,70+,71+,72-,73-,74+,75+,113?/m1/s1
InChIKeyRIVZWTLIUIUZKE-DQOQTKHLSA-N
XLogP7.66
TPSA441.21 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.53
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693678
[3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid
CID 90906377
benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 58693675
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(4-methoxyphenyl)methylamino]oxan-2-yl]oxy-5-[(4-methoxyphenyl)methylamino]-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693647
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(3S,4R,6S)-3,4-diacetyloxy-6-[(1R,2S,4R)-3-acetyloxy-4-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 89191268
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate (CID 58693654) is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC(NC(=O)CC(P(C)(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RIVZWTLIUIUZKE-DQOQTKHLSA-N. The full InChI is InChI=1S/C77H93N3O32P2/c1-46(81)95-42-60(78-64(90)36-65(113(10,93)101-39-57-30-20-13-21-31-57)114(94,102-40-58-32-22-14-23-33-58)103-41-59-34-24-15-25-35-59)68(105-51(6)86)69(61(104-50(5)85)43-96-47(2)82)111-74-67(80-77(92)100-38-56-28-18-12-19-29-56)73(108-54(9)89)71(63(110-74)45-98-49(4)84)112-75-66(79-76(91)99-37-55-26-16-11-17-27-55)72(107-53(8)88)70(106-52(7)87)62(109-75)44-97-48(3)83/h11-35,60-63,65-75H,36-45H2,1-10H3,(H,78,90)(H,79,91)(H,80,92)/t60?,61?,62?,63?,65?,66?,67?,68-,69+,70+,71+,72-,73-,74+,75+,113?/m1/s1.
What are the key properties of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1634.53 g/mol, XLogP of 7.66, 40 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58693654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).