S-[6-[[5-[5-[acetyl(ethyl)amino]-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

C63H92IN3O22S3 — CID 131973502

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-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(N(CC)C(C)=O)CO1)C1/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C63H92IN3O22S3/c1-17-19-20-21-22-23-41(46-37(24-25-90-92-31(5)6)63(76,30(3)4)28-40(70)49(46)65-62(75)81-16)86-61-56(87-43-27-42(77-12)38(29-82-43)67(18-2)36(11)68)51(72)48(33(8)84-61)66-89-44-26-39(69)58(35(10)83-44)91-59(74)45-32(7)47(64)54(57(80-15)53(45)78-13)88-60-52(73)55(79-14)50(71)34(9)85-60/h20-21,24,30-31,33-35,38-39,41-44,46,48-52,55-56,58,60-61,66,69,71-73,76H,18,25-29H2,1-16H3,(H,65,75)/b21-20-,37-24+/t33?,34?,35?,38?,39?,41-,42?,43?,44?,46?,48?,49?,50?,51?,52?,55?,56?,58?,60?,61?,63+/m0/s1
InChIKeyOUITUJHOPDEFCP-ROVSAQLFSA-N
MW1466.53 g/mol
LogP4.98
Rot. Bonds24

About S-[6-[[5-[5-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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 131973502) has the molecular formula C63H92IN3O22S3 and a molecular weight of 1466.53 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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 CID131973502
Molecular FormulaC63H92IN3O22S3
Molecular Weight1466.53 g/mol
Exact Mass1465.44
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-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(N(CC)C(C)=O)CO1)C1/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C63H92IN3O22S3/c1-17-19-20-21-22-23-41(46-37(24-25-90-92-31(5)6)63(76,30(3)4)28-40(70)49(46)65-62(75)81-16)86-61-56(87-43-27-42(77-12)38(29-82-43)67(18-2)36(11)68)51(72)48(33(8)84-61)66-89-44-26-39(69)58(35(10)83-44)91-59(74)45-32(7)47(64)54(57(80-15)53(45)78-13)88-60-52(73)55(79-14)50(71)34(9)85-60/h20-21,24,30-31,33-35,38-39,41-44,46,48-52,55-56,58,60-61,66,69,71-73,76H,18,25-29H2,1-16H3,(H,65,75)/b21-20-,37-24+/t33?,34?,35?,38?,39?,41-,42?,43?,44?,46?,48?,49?,50?,51?,52?,55?,56?,58?,60?,61?,63+/m0/s1
InChIKeyOUITUJHOPDEFCP-ROVSAQLFSA-N
XLogP4.98
TPSA316.72 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.53
LogP ≤ 54.98
H-Bond Donors ≤ 57
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-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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 131973502) is S-[6-[[5-[5-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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(N(CC)C(C)=O)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-[acetyl(ethyl)amino]-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 OUITUJHOPDEFCP-ROVSAQLFSA-N. The full InChI is InChI=1S/C63H92IN3O22S3/c1-17-19-20-21-22-23-41(46-37(24-25-90-92-31(5)6)63(76,30(3)4)28-40(70)49(46)65-62(75)81-16)86-61-56(87-43-27-42(77-12)38(29-82-43)67(18-2)36(11)68)51(72)48(33(8)84-61)66-89-44-26-39(69)58(35(10)83-44)91-59(74)45-32(7)47(64)54(57(80-15)53(45)78-13)88-60-52(73)55(79-14)50(71)34(9)85-60/h20-21,24,30-31,33-35,38-39,41-44,46,48-52,55-56,58,60-61,66,69,71-73,76H,18,25-29H2,1-16H3,(H,65,75)/b21-20-,37-24+/t33?,34?,35?,38?,39?,41-,42?,43?,44?,46?,48?,49?,50?,51?,52?,55?,56?,58?,60?,61?,63+/m0/s1.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-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-[acetyl(ethyl)amino]-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 1466.53 g/mol, XLogP of 4.98, 24 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[acetyl(ethyl)amino]-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 131973502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).