S-[6-[[5-[5-[(2-aminoacetyl)-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

C63H93IN4O22S3 — CID 131973498

IUPACS-[6-[[5-[5-[(2-aminoacetyl)-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(N(CC)C(=O)CN)CO1)C1/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C63H93IN4O22S3/c1-16-18-19-20-21-22-40(46-36(23-24-91-93-31(5)6)63(77,30(3)4)27-39(70)49(46)66-62(76)82-15)87-61-56(88-43-26-41(78-11)37(29-83-43)68(17-2)42(71)28-65)51(73)48(33(8)85-61)67-90-44-25-38(69)58(35(10)84-44)92-59(75)45-32(7)47(64)54(57(81-14)53(45)79-12)89-60-52(74)55(80-13)50(72)34(9)86-60/h19-20,23,30-31,33-35,37-38,40-41,43-44,46,48-52,55-56,58,60-61,67,69,72-74,77H,17,24-29,65H2,1-15H3,(H,66,76)/b20-19-,36-23+/t33?,34?,35?,37?,38?,40-,41?,43?,44?,46?,48?,49?,50?,51?,52?,55?,56?,58?,60?,61?,63+/m0/s1
InChIKeyREALLQRHXAFLEC-ALIAGGIISA-N
MW1481.55 g/mol
LogP3.92
Rot. Bonds25

About S-[6-[[5-[5-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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 131973498) has the molecular formula C63H93IN4O22S3 and a molecular weight of 1481.55 g/mol. Its IUPAC name is S-[6-[[5-[5-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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 CID131973498
Molecular FormulaC63H93IN4O22S3
Molecular Weight1481.55 g/mol
Exact Mass1480.45
IUPAC NameS-[6-[[5-[5-[(2-aminoacetyl)-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(N(CC)C(=O)CN)CO1)C1/C(=C\CSSC(C)C)[C@](O)(C(C)C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C63H93IN4O22S3/c1-16-18-19-20-21-22-40(46-36(23-24-91-93-31(5)6)63(77,30(3)4)27-39(70)49(46)66-62(76)82-15)87-61-56(88-43-26-41(78-11)37(29-83-43)68(17-2)42(71)28-65)51(73)48(33(8)85-61)67-90-44-25-38(69)58(35(10)84-44)92-59(75)45-32(7)47(64)54(57(81-14)53(45)79-12)89-60-52(74)55(80-13)50(72)34(9)86-60/h19-20,23,30-31,33-35,37-38,40-41,43-44,46,48-52,55-56,58,60-61,67,69,72-74,77H,17,24-29,65H2,1-15H3,(H,66,76)/b20-19-,36-23+/t33?,34?,35?,37?,38?,40-,41?,43?,44?,46?,48?,49?,50?,51?,52?,55?,56?,58?,60?,61?,63+/m0/s1
InChIKeyREALLQRHXAFLEC-ALIAGGIISA-N
XLogP3.92
TPSA342.74 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.55
LogP ≤ 53.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

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-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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 131973498) is S-[6-[[5-[5-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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(N(CC)C(=O)CN)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-[(2-aminoacetyl)-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 REALLQRHXAFLEC-ALIAGGIISA-N. The full InChI is InChI=1S/C63H93IN4O22S3/c1-16-18-19-20-21-22-40(46-36(23-24-91-93-31(5)6)63(77,30(3)4)27-39(70)49(46)66-62(76)82-15)87-61-56(88-43-26-41(78-11)37(29-83-43)68(17-2)42(71)28-65)51(73)48(33(8)85-61)67-90-44-25-38(69)58(35(10)84-44)92-59(75)45-32(7)47(64)54(57(81-14)53(45)79-12)89-60-52(74)55(80-13)50(72)34(9)86-60/h19-20,23,30-31,33-35,37-38,40-41,43-44,46,48-52,55-56,58,60-61,67,69,72-74,77H,17,24-29,65H2,1-15H3,(H,66,76)/b20-19-,36-23+/t33?,34?,35?,37?,38?,40-,41?,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-[(2-aminoacetyl)-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-[(2-aminoacetyl)-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 1481.55 g/mol, XLogP of 3.92, 25 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[(2-aminoacetyl)-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 131973498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).