[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate

C35H43NO18S — CID 10284119

IUPAC[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)OC2(C[C@H]1OC(C)=O)OC1C(OC2=O)[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H43NO18S/c1-16(37)36-27-24(47-19(4)40)13-35(53-30(27)28(49-21(6)42)25(48-20(5)41)14-45-17(2)38)34(44)52-32-31(54-35)29(50-22(7)43)26(15-46-18(3)39)51-33(32)55-23-11-9-8-10-12-23/h8-12,24-33H,13-15H2,1-7H3,(H,36,37)/t24-,25?,26-,27-,28?,29+,30?,31?,32?,33+,35?/m1/s1
InChIKeyIVAWGFMCMQPKGO-JWRCSOJLSA-N
MW797.78 g/mol
LogP0.66
Rot. Bonds13

About [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate

[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate (PubChem CID 10284119) has the molecular formula C35H43NO18S and a molecular weight of 797.78 g/mol. Its IUPAC name is [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate.

Molecular Properties

Compound Name[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate
PubChem CID10284119
Molecular FormulaC35H43NO18S
Molecular Weight797.78 g/mol
Exact Mass797.22
IUPAC Name[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)OC2(C[C@H]1OC(C)=O)OC1C(OC2=O)[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H43NO18S/c1-16(37)36-27-24(47-19(4)40)13-35(53-30(27)28(49-21(6)42)25(48-20(5)41)14-45-17(2)38)34(44)52-32-31(54-35)29(50-22(7)43)26(15-46-18(3)39)51-33(32)55-23-11-9-8-10-12-23/h8-12,24-33H,13-15H2,1-7H3,(H,36,37)/t24-,25?,26-,27-,28?,29+,30?,31?,32?,33+,35?/m1/s1
InChIKeyIVAWGFMCMQPKGO-JWRCSOJLSA-N
XLogP0.66
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate with MolForge

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Related Compounds

methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11073263
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10985113
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzyldisulfanyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132603620
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
CID 126723506
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 91272855
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212

Frequently Asked Questions

What is the IUPAC name of [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate?
The IUPAC name of [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate (CID 10284119) is [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate.
What is the SMILES notation for [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate?
The canonical SMILES for [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate is CC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)OC2(C[C@H]1OC(C)=O)OC1C(OC2=O)[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate?
The InChIKey is IVAWGFMCMQPKGO-JWRCSOJLSA-N. The full InChI is InChI=1S/C35H43NO18S/c1-16(37)36-27-24(47-19(4)40)13-35(53-30(27)28(49-21(6)42)25(48-20(5)41)14-45-17(2)38)34(44)52-32-31(54-35)29(50-22(7)43)26(15-46-18(3)39)51-33(32)55-23-11-9-8-10-12-23/h8-12,24-33H,13-15H2,1-7H3,(H,36,37)/t24-,25?,26-,27-,28?,29+,30?,31?,32?,33+,35?/m1/s1.
What are the key properties of [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate?
[(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate has a molecular weight of 797.78 g/mol, XLogP of 0.66, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,5S,5'R,7R,8S)-5'-acetamido-4',8-diacetyloxy-3-oxo-5-phenylsulfanyl-6'-(1,2,3-triacetyloxypropyl)spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]methyl acetate is sourced from PubChem (CID 10284119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).