S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C38H61IN2O17S — CID 3518810

IUPACS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCNC1COC(OC2C(OC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3
InChIKeyLLRIDSCDUGRTJE-UHFFFAOYSA-N
MW976.87 g/mol
LogP0.98
Rot. Bonds16

About S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 3518810) has the molecular formula C38H61IN2O17S and a molecular weight of 976.87 g/mol. Its IUPAC name is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID3518810
Molecular FormulaC38H61IN2O17S
Molecular Weight976.87 g/mol
Exact Mass976.27
IUPAC NameS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCNC1COC(OC2C(OC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3
InChIKeyLLRIDSCDUGRTJE-UHFFFAOYSA-N
XLogP0.98
TPSA232.81 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.87
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 3518810) is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCNC1COC(OC2C(OC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.
What is the InChIKey of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is LLRIDSCDUGRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3.
What are the key properties of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 976.87 g/mol, XLogP of 0.98, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 3518810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).