S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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

C69H100IN5O27S3 — CID 131973489

About S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 131973489) has the molecular formula C69H100IN5O27S3 and a molecular weight of 1654.67 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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 Name: S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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: 131973489
• Molecular Formula: C69H100IN5O27S3
• Molecular Weight: 1654.67 g/mol
• Exact Mass: 1653.48
• IUPAC Name: S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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
• SMILES: 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(=O)NCCOCCOCCOCCO)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
• InChI: InChI=1S/C69H100IN5O27S3/c1-13-75(47(80)34-71)41-35-95-48(31-45(41)87-8)100-61-56(82)53(74-102-49-30-42(77)63(39(5)96-49)104-64(84)50-36(2)52(70)59(62(90-11)58(50)88-9)101-65-57(83)60(89-10)55(81)38(4)98-65)37(3)97-66(61)99-44-18-16-14-15-17-20-69(86)32-43(78)54(73-67(85)91-12)51(44)40(69)19-29-103-105-68(6,7)33-46(79)72-21-23-92-25-27-94-28-26-93-24-22-76/h14-15,19,37-39,41-42,44-45,48-49,53,55-57,60-61,63,65-66,74,76-77,81-83,86H,13,21-35,71H2,1-12H3,(H,72,79)(H,73,85)/b15-14-,40-19+/t37?,38?,39?,41?,42?,44-,45?,48?,49?,53?,55?,56?,57?,60?,61?,63?,65?,66?,69-/m0/s1
• InChIKey: JICBSKVBTKTJEV-ULIXRUDFSA-N
• XLogP: 1.44
• TPSA: 419.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.67
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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'}

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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 131973489) is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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(=O)NCCOCCOCCOCCO)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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 JICBSKVBTKTJEV-ULIXRUDFSA-N. The full InChI is InChI=1S/C69H100IN5O27S3/c1-13-75(47(80)34-71)41-35-95-48(31-45(41)87-8)100-61-56(82)53(74-102-49-30-42(77)63(39(5)96-49)104-64(84)50-36(2)52(70)59(62(90-11)58(50)88-9)101-65-57(83)60(89-10)55(81)38(4)98-65)37(3)97-66(61)99-44-18-16-14-15-17-20-69(86)32-43(78)54(73-67(85)91-12)51(44)40(69)19-29-103-105-68(6,7)33-46(79)72-21-23-92-25-27-94-28-26-93-24-22-76/h14-15,19,37-39,41-42,44-45,48-49,53,55-57,60-61,63,65-66,74,76-77,81-83,86H,13,21-35,71H2,1-12H3,(H,72,79)(H,73,85)/b15-14-,40-19+/t37?,38?,39?,41?,42?,44-,45?,48?,49?,53?,55?,56?,57?,60?,61?,63?,65?,66?,69-/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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 1654.67 g/mol, XLogP of 1.44, 36 rotatable bonds, 10 hydrogen bond donors, and 32 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-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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 131973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).