S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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

C53H73IN2O19S2 — CID 173495183

IUPACS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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
SMILESCC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NCC)CO1)C1=CC(=O)C[C@H](O)C1=CSC
InChIInChI=1S/C53H73IN2O19S2/c1-12-14-15-16-17-18-35(30-19-29(57)20-33(58)31(30)24-76-11)72-53-48(73-37-22-36(64-7)32(23-68-37)55-13-2)43(61)41(26(4)70-53)56-75-38-21-34(59)50(28(6)69-38)77-51(63)39-25(3)40(54)46(49(67-10)45(39)65-8)74-52-44(62)47(66-9)42(60)27(5)71-52/h15-16,19,24,26-28,32-38,41-44,47-48,50,52-53,55-56,58-62H,13,20-23H2,1-11H3/b16-15-,31-24?/t26?,27?,28?,32?,33-,34?,35-,36?,37?,38?,41?,42?,43?,44?,47?,48?,50?,52?,53?/m0/s1
InChIKeyUDCCAUPWJRFAEH-REAAYQJLSA-N
MW1233.20 g/mol
LogP2.81
Rot. Bonds19

About S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 173495183) has the molecular formula C53H73IN2O19S2 and a molecular weight of 1233.20 g/mol. Its IUPAC name is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 CID173495183
Molecular FormulaC53H73IN2O19S2
Molecular Weight1233.20 g/mol
Exact Mass1232.33
IUPAC NameS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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
SMILESCC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NCC)CO1)C1=CC(=O)C[C@H](O)C1=CSC
InChIInChI=1S/C53H73IN2O19S2/c1-12-14-15-16-17-18-35(30-19-29(57)20-33(58)31(30)24-76-11)72-53-48(73-37-22-36(64-7)32(23-68-37)55-13-2)43(61)41(26(4)70-53)56-75-38-21-34(59)50(28(6)69-38)77-51(63)39-25(3)40(54)46(49(67-10)45(39)65-8)74-52-44(62)47(66-9)42(60)27(5)71-52/h15-16,19,24,26-28,32-38,41-44,47-48,50,52-53,55-56,58-62H,13,20-23H2,1-11H3/b16-15-,31-24?/t26?,27?,28?,32?,33-,34?,35-,36?,37?,38?,41?,42?,43?,44?,47?,48?,50?,52?,53?/m0/s1
InChIKeyUDCCAUPWJRFAEH-REAAYQJLSA-N
XLogP2.81
TPSA270.11 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.20
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 173495183) is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 CC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(NCC)CO1)C1=CC(=O)C[C@H](O)C1=CSC.
What is the InChIKey of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 UDCCAUPWJRFAEH-REAAYQJLSA-N. The full InChI is InChI=1S/C53H73IN2O19S2/c1-12-14-15-16-17-18-35(30-19-29(57)20-33(58)31(30)24-76-11)72-53-48(73-37-22-36(64-7)32(23-68-37)55-13-2)43(61)41(26(4)70-53)56-75-38-21-34(59)50(28(6)69-38)77-51(63)39-25(3)40(54)46(49(67-10)45(39)65-8)74-52-44(62)47(66-9)42(60)27(5)71-52/h15-16,19,24,26-28,32-38,41-44,47-48,50,52-53,55-56,58-62H,13,20-23H2,1-11H3/b16-15-,31-24?/t26?,27?,28?,32?,33-,34?,35-,36?,37?,38?,41?,42?,43?,44?,47?,48?,50?,52?,53?/m0/s1.
What are the key properties of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 1233.20 g/mol, XLogP of 2.81, 19 rotatable bonds, 7 hydrogen bond donors, and 23 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-[(Z,1S)-1-[(5S)-5-hydroxy-6-(methylsulfanylmethylidene)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 173495183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).