[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C70H94N2O31S — CID 162254169

IUPAC[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCCCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36)/t26?,27?,28?,29-,30-,31+,32-,33?,34?,35-,36-;24?,25?,26?,27-,28-,29+,30-,31?,32?,33-,34-/m00/s1
InChIKeyZYJJVTIWCVRJEY-MOVPNKAVSA-N
MW1491.57 g/mol
LogP4.05
Rot. Bonds30

About [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 162254169) has the molecular formula C70H94N2O31S and a molecular weight of 1491.57 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID162254169
Molecular FormulaC70H94N2O31S
Molecular Weight1491.57 g/mol
Exact Mass1490.56
IUPAC Name[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCCCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36)/t26?,27?,28?,29-,30-,31+,32-,33?,34?,35-,36-;24?,25?,26?,27-,28-,29+,30-,31?,32?,33-,34-/m00/s1
InChIKeyZYJJVTIWCVRJEY-MOVPNKAVSA-N
XLogP4.05
TPSA396.43 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl 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

[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 11513215
[(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 126968659
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
CID 46782183
[(3S,5S,6R)-6-[(2S,4R,5R)-3-acetamido-2-(5-acetylsulfanylpentoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 89318613
[(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
CID 46779883
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-acetylsulfanylpentoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11320273
[(2R,3R,4S,5S,6R)-6-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 50994797
[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 101438834
[(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101257696
[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 162254169) is [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=CCCCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1[C@@H](OCCCCCSC(C)=O)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is ZYJJVTIWCVRJEY-MOVPNKAVSA-N. The full InChI is InChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36)/t26?,27?,28?,29-,30-,31+,32-,33?,34?,35-,36-;24?,25?,26?,27-,28-,29+,30-,31?,32?,33-,34-/m00/s1.
What are the key properties of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1491.57 g/mol, XLogP of 4.05, 30 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162254169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).