S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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

C61H90IN3O21S3 — CID 131973499

IUPACS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C61H90IN3O21S3/c1-16-18-19-20-21-22-39(44-35(23-24-87-89-30(5)6)61(73,29(3)4)27-38(67)47(44)64-60(72)78-15)83-59-54(84-41-26-40(74-11)36(28-79-41)63-17-2)49(69)46(32(8)81-59)65-86-42-25-37(66)56(34(10)80-42)88-57(71)43-31(7)45(62)52(55(77-14)51(43)75-12)85-58-50(70)53(76-13)48(68)33(9)82-58/h19-20,23,29-30,32-34,36-37,39-42,44,46-50,53-54,56,58-59,63,65-66,68-70,73H,17,24-28H2,1-15H3,(H,64,72)/b20-19-,35-23+/t32?,33?,34?,36?,37?,39-,40?,41?,42?,44?,46?,47?,48?,49?,50?,53?,54?,56?,58?,59?,61+/m0/s1
InChIKeyCIYPXRKCJVYOAR-ARSVDFBOSA-N
MW1424.50 g/mol
LogP4.72
Rot. Bonds24

About S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 131973499) has the molecular formula C61H90IN3O21S3 and a molecular weight of 1424.50 g/mol. Its IUPAC name is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 CID131973499
Molecular FormulaC61H90IN3O21S3
Molecular Weight1424.50 g/mol
Exact Mass1423.43
IUPAC NameS-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C61H90IN3O21S3/c1-16-18-19-20-21-22-39(44-35(23-24-87-89-30(5)6)61(73,29(3)4)27-38(67)47(44)64-60(72)78-15)83-59-54(84-41-26-40(74-11)36(28-79-41)63-17-2)49(69)46(32(8)81-59)65-86-42-25-37(66)56(34(10)80-42)88-57(71)43-31(7)45(62)52(55(77-14)51(43)75-12)85-58-50(70)53(76-13)48(68)33(9)82-58/h19-20,23,29-30,32-34,36-37,39-42,44,46-50,53-54,56,58-59,63,65-66,68-70,73H,17,24-28H2,1-15H3,(H,64,72)/b20-19-,35-23+/t32?,33?,34?,36?,37?,39-,40?,41?,42?,44?,46?,47?,48?,49?,50?,53?,54?,56?,58?,59?,61+/m0/s1
InChIKeyCIYPXRKCJVYOAR-ARSVDFBOSA-N
XLogP4.72
TPSA308.44 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.50
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 131973499) is S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC.
What is the InChIKey of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 CIYPXRKCJVYOAR-ARSVDFBOSA-N. The full InChI is InChI=1S/C61H90IN3O21S3/c1-16-18-19-20-21-22-39(44-35(23-24-87-89-30(5)6)61(73,29(3)4)27-38(67)47(44)64-60(72)78-15)83-59-54(84-41-26-40(74-11)36(28-79-41)63-17-2)49(69)46(32(8)81-59)65-86-42-25-37(66)56(34(10)80-42)88-57(71)43-31(7)45(62)52(55(77-14)51(43)75-12)85-58-50(70)53(76-13)48(68)33(9)82-58/h19-20,23,29-30,32-34,36-37,39-42,44,46-50,53-54,56,58-59,63,65-66,68-70,73H,17,24-28H2,1-15H3,(H,64,72)/b20-19-,35-23+/t32?,33?,34?,36?,37?,39-,40?,41?,42?,44?,46?,47?,48?,49?,50?,53?,54?,56?,58?,59?,61+/m0/s1.
What are the key properties of S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 1424.50 g/mol, XLogP of 4.72, 24 rotatable bonds, 8 hydrogen bond donors, and 26 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,1R)-1-[(2E,3R)-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-propan-2-yl-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]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 131973499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).