[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate

C76H61Cl8NO22 — CID 71618746

IUPAC[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](OCc3ccccc3)O[C@@H]2COC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H]1OC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C76H61Cl8NO22/c77-48-26-16-42(17-27-48)65(87)94-37-54-59(101-67(89)41-12-6-2-7-13-41)62(107-72-56(85-75(93)76(82,83)84)57(86)58-53(98-72)39-97-71(105-58)47-14-8-3-9-15-47)64(104-70(92)46-24-34-52(81)35-25-46)74(100-54)106-60-55(38-95-66(88)43-18-28-49(78)29-19-43)99-73(96-36-40-10-4-1-5-11-40)63(103-69(91)45-22-32-51(80)33-23-45)61(60)102-68(90)44-20-30-50(79)31-21-44/h1-35,53-64,71-74,86H,36-39H2,(H,85,93)/t53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63-,64-,71?,72+,73-,74+/m1/s1
InChIKeyCCCAWNUYTYCYQR-CGUXQQGFSA-N
MW1623.93 g/mol
LogP13.36
Rot. Bonds23

About [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate (PubChem CID 71618746) has the molecular formula C76H61Cl8NO22 and a molecular weight of 1623.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
PubChem CID71618746
Molecular FormulaC76H61Cl8NO22
Molecular Weight1623.93 g/mol
Exact Mass1619.12
IUPAC Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](OCc3ccccc3)O[C@@H]2COC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H]1OC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C76H61Cl8NO22/c77-48-26-16-42(17-27-48)65(87)94-37-54-59(101-67(89)41-12-6-2-7-13-41)62(107-72-56(85-75(93)76(82,83)84)57(86)58-53(98-72)39-97-71(105-58)47-14-8-3-9-15-47)64(104-70(92)46-24-34-52(81)35-25-46)74(100-54)106-60-55(38-95-66(88)43-18-28-49(78)29-19-43)99-73(96-36-40-10-4-1-5-11-40)63(103-69(91)45-22-32-51(80)33-23-45)61(60)102-68(90)44-20-30-50(79)31-21-44/h1-35,53-64,71-74,86H,36-39H2,(H,85,93)/t53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63-,64-,71?,72+,73-,74+/m1/s1
InChIKeyCCCAWNUYTYCYQR-CGUXQQGFSA-N
XLogP13.36
TPSA280.97 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.93
LogP ≤ 513.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10866044
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate
CID 86757734
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 89402264
[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102167673
benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
CID 134938318
benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
CID 101128791
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 175533594

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate (CID 71618746) is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](OCc3ccccc3)O[C@@H]2COC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H]1OC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is CCCAWNUYTYCYQR-CGUXQQGFSA-N. The full InChI is InChI=1S/C76H61Cl8NO22/c77-48-26-16-42(17-27-48)65(87)94-37-54-59(101-67(89)41-12-6-2-7-13-41)62(107-72-56(85-75(93)76(82,83)84)57(86)58-53(98-72)39-97-71(105-58)47-14-8-3-9-15-47)64(104-70(92)46-24-34-52(81)35-25-46)74(100-54)106-60-55(38-95-66(88)43-18-28-49(78)29-19-43)99-73(96-36-40-10-4-1-5-11-40)63(103-69(91)45-22-32-51(80)33-23-45)61(60)102-68(90)44-20-30-50(79)31-21-44/h1-35,53-64,71-74,86H,36-39H2,(H,85,93)/t53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63-,64-,71?,72+,73-,74+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 1623.93 g/mol, XLogP of 13.36, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 71618746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).