S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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

C62H85IN4O23S3 — CID 131973494

IUPACS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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
SMILESCCN(C(=O)CN)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(C)=O)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/C62H85IN4O23S3/c1-14-67(40(71)27-64)35-28-83-41(24-39(35)78-9)88-54-49(73)46(31(4)85-59(54)87-38-19-17-15-16-18-21-62(77)26-37(70)47(65-60(76)82-13)44(38)34(62)20-22-91-93-61(7,8)25-29(2)68)66-90-42-23-36(69)56(33(6)84-42)92-57(75)43-30(3)45(63)52(55(81-12)51(43)79-10)89-58-50(74)53(80-11)48(72)32(5)86-58/h15-16,20,31-33,35-36,38-39,41-42,46,48-50,53-54,56,58-59,66,69,72-74,77H,14,22-28,64H2,1-13H3,(H,65,76)/b16-15-,34-20+/t31?,32?,33?,35?,36?,38-,39?,41?,42?,46?,48?,49?,50?,53?,54?,56?,58?,59?,62-/m0/s1
InChIKeyMZNSDZVCAQDUQP-BRVQVUDXSA-N
MW1477.47 g/mol
LogP2.87
Rot. Bonds25

About S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 131973494) has the molecular formula C62H85IN4O23S3 and a molecular weight of 1477.47 g/mol. Its IUPAC name is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 CID131973494
Molecular FormulaC62H85IN4O23S3
Molecular Weight1477.47 g/mol
Exact Mass1476.38
IUPAC NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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
SMILESCCN(C(=O)CN)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(C)=O)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/C62H85IN4O23S3/c1-14-67(40(71)27-64)35-28-83-41(24-39(35)78-9)88-54-49(73)46(31(4)85-59(54)87-38-19-17-15-16-18-21-62(77)26-37(70)47(65-60(76)82-13)44(38)34(62)20-22-91-93-61(7,8)25-29(2)68)66-90-42-23-36(69)56(33(6)84-42)92-57(75)43-30(3)45(63)52(55(81-12)51(43)79-10)89-58-50(74)53(80-11)48(72)32(5)86-58/h15-16,20,31-33,35-36,38-39,41-42,46,48-50,53-54,56,58-59,66,69,72-74,77H,14,22-28,64H2,1-13H3,(H,65,76)/b16-15-,34-20+/t31?,32?,33?,35?,36?,38-,39?,41?,42?,46?,48?,49?,50?,53?,54?,56?,58?,59?,62-/m0/s1
InChIKeyMZNSDZVCAQDUQP-BRVQVUDXSA-N
XLogP2.87
TPSA359.81 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.47
LogP ≤ 52.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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

Analyze S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 131973494) is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 CCN(C(=O)CN)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(C)=O)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-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 MZNSDZVCAQDUQP-BRVQVUDXSA-N. The full InChI is InChI=1S/C62H85IN4O23S3/c1-14-67(40(71)27-64)35-28-83-41(24-39(35)78-9)88-54-49(73)46(31(4)85-59(54)87-38-19-17-15-16-18-21-62(77)26-37(70)47(65-60(76)82-13)44(38)34(62)20-22-91-93-61(7,8)25-29(2)68)66-90-42-23-36(69)56(33(6)84-42)92-57(75)43-30(3)45(63)52(55(81-12)51(43)79-10)89-58-50(74)53(80-11)48(72)32(5)86-58/h15-16,20,31-33,35-36,38-39,41-42,46,48-50,53-54,56,58-59,66,69,72-74,77H,14,22-28,64H2,1-13H3,(H,65,76)/b16-15-,34-20+/t31?,32?,33?,35?,36?,38-,39?,41?,42?,46?,48?,49?,50?,53?,54?,56?,58?,59?,62-/m0/s1.
What are the key properties of S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 1477.47 g/mol, XLogP of 2.87, 25 rotatable bonds, 8 hydrogen bond donors, and 28 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-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(2-methyl-4-oxopentan-2-yl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 131973494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).