[(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

C50H60N4O20 — CID 89191268

IUPAC[(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
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)C[C@@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C(OC(C)=O)[C@H]2O)C(NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H60N4O20/c1-28(55)65-27-39-44(71-31(4)58)45(72-32(5)59)40(54-50(64)68-26-35-19-13-8-14-20-35)47(73-39)74-43-37(53-49(63)67-25-34-17-11-7-12-18-34)23-36(42(41(43)60)70-30(3)57)52-46(61)38(69-29(2)56)21-22-51-48(62)66-24-33-15-9-6-10-16-33/h6-20,36-45,47,60H,21-27H2,1-5H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)/t36-,37?,38+,39?,40?,41-,42?,43-,44-,45-,47-/m1/s1
InChIKeyBGPOHKMUBHOAPV-KTASXFMZSA-N
MW1037.04 g/mol
LogP2.54
Rot. Bonds21

About [(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

[(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 (PubChem CID 89191268) has the molecular formula C50H60N4O20 and a molecular weight of 1037.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89191268
Molecular FormulaC50H60N4O20
Molecular Weight1037.04 g/mol
Exact Mass1036.38
IUPAC Name[(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
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)C[C@@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C(OC(C)=O)[C@H]2O)C(NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H60N4O20/c1-28(55)65-27-39-44(71-31(4)58)45(72-32(5)59)40(54-50(64)68-26-35-19-13-8-14-20-35)47(73-39)74-43-37(53-49(63)67-25-34-17-11-7-12-18-34)23-36(42(41(43)60)70-30(3)57)52-46(61)38(69-29(2)56)21-22-51-48(62)66-24-33-15-9-6-10-16-33/h6-20,36-45,47,60H,21-27H2,1-5H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)/t36-,37?,38+,39?,40?,41-,42?,43-,44-,45-,47-/m1/s1
InChIKeyBGPOHKMUBHOAPV-KTASXFMZSA-N
XLogP2.54
TPSA314.28 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.04
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-ethyl-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-3-[(2S,3R,4R,5S,6R)-6-(azidomethyl)-5-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-methylcyclohexyl] acetate
CID 58520918
[(2R,3R,4R,5R,6R)-4-acetyloxy-5-azido-6-[(1R,2R,3S,4R,6S)-4-azido-2,3-dihydroxy-6-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-2-(azidomethyl)oxan-3-yl] acetate
CID 16681376
benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
CID 88576515
[(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
[(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,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1O[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)C[C@@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C(OC(C)=O)[C@H]2O)C(NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BGPOHKMUBHOAPV-KTASXFMZSA-N. The full InChI is InChI=1S/C50H60N4O20/c1-28(55)65-27-39-44(71-31(4)58)45(72-32(5)59)40(54-50(64)68-26-35-19-13-8-14-20-35)47(73-39)74-43-37(53-49(63)67-25-34-17-11-7-12-18-34)23-36(42(41(43)60)70-30(3)57)52-46(61)38(69-29(2)56)21-22-51-48(62)66-24-33-15-9-6-10-16-33/h6-20,36-45,47,60H,21-27H2,1-5H3,(H,51,62)(H,52,61)(H,53,63)(H,54,64)/t36-,37?,38+,39?,40?,41-,42?,43-,44-,45-,47-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1037.04 g/mol, XLogP of 2.54, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89191268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).