S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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

C67H94IN5O28S3 — CID 131973497

IUPACS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)CCC(=O)NC3C(O)OC(CO)C(O)C3O)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/C67H94IN5O28S3/c1-12-73(42(78)26-69)35-28-93-43(24-39(35)88-7)99-59-54(82)48(72-101-44-23-36(75)61(33(6)94-44)103-63(85)45-30(3)47(68)57(60(91-10)56(45)89-8)100-64-55(83)58(90-9)51(79)32(5)96-64)31(4)95-65(59)98-38-17-15-13-14-16-21-67(87)25-37(76)49(71-66(86)92-11)46(38)34(67)20-22-102-104-29(2)18-19-41(77)70-50-53(81)52(80)40(27-74)97-62(50)84/h13-14,20,29,31-33,35-36,38-40,43-44,48,50-55,58-59,61-62,64-65,72,74-75,79-84,87H,12,18-19,22-28,69H2,1-11H3,(H,70,77)(H,71,86)/b14-13-,34-20+/t29?,31?,32?,33?,35?,36?,38-,39?,40?,43?,44?,48?,50?,51?,52?,53?,54?,55?,58?,59?,61?,62?,64?,65?,67-/m0/s1
InChIKeyKGJMCIQEEJAXBJ-YKPSQSKZSA-N
MW1640.60 g/mol
LogP-0.80
Rot. Bonds28

About S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 131973497) has the molecular formula C67H94IN5O28S3 and a molecular weight of 1640.60 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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 CID131973497
Molecular FormulaC67H94IN5O28S3
Molecular Weight1640.60 g/mol
Exact Mass1639.43
IUPAC NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)CCC(=O)NC3C(O)OC(CO)C(O)C3O)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/C67H94IN5O28S3/c1-12-73(42(78)26-69)35-28-93-43(24-39(35)88-7)99-59-54(82)48(72-101-44-23-36(75)61(33(6)94-44)103-63(85)45-30(3)47(68)57(60(91-10)56(45)89-8)100-64-55(83)58(90-9)51(79)32(5)96-64)31(4)95-65(59)98-38-17-15-13-14-16-21-67(87)25-37(76)49(71-66(86)92-11)46(38)34(67)20-22-102-104-29(2)18-19-41(77)70-50-53(81)52(80)40(27-74)97-62(50)84/h13-14,20,29,31-33,35-36,38-40,43-44,48,50-55,58-59,61-62,64-65,72,74-75,79-84,87H,12,18-19,22-28,69H2,1-11H3,(H,70,77)(H,71,86)/b14-13-,34-20+/t29?,31?,32?,33?,35?,36?,38-,39?,40?,43?,44?,48?,50?,51?,52?,53?,54?,55?,58?,59?,61?,62?,64?,65?,67-/m0/s1
InChIKeyKGJMCIQEEJAXBJ-YKPSQSKZSA-N
XLogP-0.80
TPSA461.99 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.60
LogP ≤ 5-0.80
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 131973497) is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)CCC(=O)NC3C(O)OC(CO)C(O)C3O)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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 KGJMCIQEEJAXBJ-YKPSQSKZSA-N. The full InChI is InChI=1S/C67H94IN5O28S3/c1-12-73(42(78)26-69)35-28-93-43(24-39(35)88-7)99-59-54(82)48(72-101-44-23-36(75)61(33(6)94-44)103-63(85)45-30(3)47(68)57(60(91-10)56(45)89-8)100-64-55(83)58(90-9)51(79)32(5)96-64)31(4)95-65(59)98-38-17-15-13-14-16-21-67(87)25-37(76)49(71-66(86)92-11)46(38)34(67)20-22-102-104-29(2)18-19-41(77)70-50-53(81)52(80)40(27-74)97-62(50)84/h13-14,20,29,31-33,35-36,38-40,43-44,48,50-55,58-59,61-62,64-65,72,74-75,79-84,87H,12,18-19,22-28,69H2,1-11H3,(H,70,77)(H,71,86)/b14-13-,34-20+/t29?,31?,32?,33?,35?,36?,38-,39?,40?,43?,44?,48?,50?,51?,52?,53?,54?,55?,58?,59?,61?,62?,64?,65?,67-/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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 1640.60 g/mol, XLogP of -0.80, 28 rotatable bonds, 13 hydrogen bond donors, and 33 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)-11-oxo-13-[2-[[5-oxo-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]disulfanyl]ethylidene]-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 131973497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).