[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate

C79H88N2O26 — CID 159342137

IUPAC[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)OC3COC(C)(C)O[C@H]32)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.O=C(NC1[C@@H](OCc2ccccc2)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)OCc1ccccc1
InChIInChI=1S/C52H53NO14.C27H35NO12/c1-33-42(64-47(55)37-25-15-7-16-26-37)39(31-58-46(54)36-23-13-6-14-24-36)63-50(43(33)65-48(56)38-27-17-8-18-28-38)66-45-41(53-51(57)60-30-35-21-11-5-12-22-35)49(59-29-34-19-9-4-10-20-34)62-40-32-61-52(2,3)67-44(40)45;29-11-17-20(31)22(33)23(34)26(39-17)40-24-19(28-27(35)37-14-16-9-5-2-6-10-16)25(38-18(12-30)21(24)32)36-13-15-7-3-1-4-8-15/h4-28,33,39-45,49-50H,29-32H2,1-3H3,(H,53,57);1-10,17-26,29-34H,11-14H2,(H,28,35)/t33-,39?,40?,41?,42+,43?,44+,45+,49-,50-;17?,18?,19?,20-,21+,22-,23?,24+,25-,26-/m00/s1
InChIKeyLGGQAXZNPQJVLN-XTYFHMEJSA-N
MW1481.56 g/mol
LogP6.19
Rot. Bonds25

About [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate

[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate (PubChem CID 159342137) has the molecular formula C79H88N2O26 and a molecular weight of 1481.56 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
PubChem CID159342137
Molecular FormulaC79H88N2O26
Molecular Weight1481.56 g/mol
Exact Mass1480.56
IUPAC Name[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)OC3COC(C)(C)O[C@H]32)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.O=C(NC1[C@@H](OCc2ccccc2)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)OCc1ccccc1
InChIInChI=1S/C52H53NO14.C27H35NO12/c1-33-42(64-47(55)37-25-15-7-16-26-37)39(31-58-46(54)36-23-13-6-14-24-36)63-50(43(33)65-48(56)38-27-17-8-18-28-38)66-45-41(53-51(57)60-30-35-21-11-5-12-22-35)49(59-29-34-19-9-4-10-20-34)62-40-32-61-52(2,3)67-44(40)45;29-11-17-20(31)22(33)23(34)26(39-17)40-24-19(28-27(35)37-14-16-9-5-2-6-10-16)25(38-18(12-30)21(24)32)36-13-15-7-3-1-4-8-15/h4-28,33,39-45,49-50H,29-32H2,1-3H3,(H,53,57);1-10,17-26,29-34H,11-14H2,(H,28,35)/t33-,39?,40?,41?,42+,43?,44+,45+,49-,50-;17?,18?,19?,20-,21+,22-,23?,24+,25-,26-/m00/s1
InChIKeyLGGQAXZNPQJVLN-XTYFHMEJSA-N
XLogP6.19
TPSA369.24 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001481.56
LogP ≤ 56.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate 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

[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160938513
[(2R,3S,4R,5R,6S)-4-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 11051383
[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
CID 59701747
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11784512
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11146642
[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 160981871
[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 90352140
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 76508220

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate?
The IUPAC name of [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate (CID 159342137) is [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate.
What is the SMILES notation for [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate?
The canonical SMILES for [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate is C[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(NC(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)OC3COC(C)(C)O[C@H]32)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.O=C(NC1[C@@H](OCc2ccccc2)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)OCc1ccccc1.
What is the InChIKey of [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate?
The InChIKey is LGGQAXZNPQJVLN-XTYFHMEJSA-N. The full InChI is InChI=1S/C52H53NO14.C27H35NO12/c1-33-42(64-47(55)37-25-15-7-16-26-37)39(31-58-46(54)36-23-13-6-14-24-36)63-50(43(33)65-48(56)38-27-17-8-18-28-38)66-45-41(53-51(57)60-30-35-21-11-5-12-22-35)49(59-29-34-19-9-4-10-20-34)62-40-32-61-52(2,3)67-44(40)45;29-11-17-20(31)22(33)23(34)26(39-17)40-24-19(28-27(35)37-14-16-9-5-2-6-10-16)25(38-18(12-30)21(24)32)36-13-15-7-3-1-4-8-15/h4-28,33,39-45,49-50H,29-32H2,1-3H3,(H,53,57);1-10,17-26,29-34H,11-14H2,(H,28,35)/t33-,39?,40?,41?,42+,43?,44+,45+,49-,50-;17?,18?,19?,20-,21+,22-,23?,24+,25-,26-/m00/s1.
What are the key properties of [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate?
[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate has a molecular weight of 1481.56 g/mol, XLogP of 6.19, 25 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate is sourced from PubChem (CID 159342137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).