S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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

C70H101IN4O27S3 — CID 159232606

IUPACS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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
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)CCCOCCOCCOCCO)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/C70H101IN4O27S3/c1-12-75(49(80)35-72)44-36-95-50(33-48(44)87-7)100-63-58(82)55(74-102-51-32-45(78)65(41(6)96-51)104-66(84)52-38(3)54(71)61(64(90-10)60(52)88-8)101-67-59(83)62(89-9)57(81)40(5)98-67)39(4)97-68(63)99-47-19-15-13-14-16-23-70(86)34-46(79)56(73-69(85)91-11)53(47)43(70)22-31-103-105-37(2)20-21-42(77)18-17-25-92-27-29-94-30-28-93-26-24-76/h13-14,22,37,39-41,44-45,47-48,50-51,55,57-59,62-63,65,67-68,74,76,78,81-83,86H,12,17-18,20-21,24-36,72H2,1-11H3,(H,73,85)/b14-13-,43-22+/t37?,39?,40?,41?,44?,45?,47-,48?,50?,51?,55?,57?,58?,59?,62?,63?,65?,67?,68?,70-/m0/s1
InChIKeyOCEIMMMUHHOCGJ-OLKKLLLNSA-N
MW1653.68 g/mol
LogP2.68
Rot. Bonds38

About S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 159232606) has the molecular formula C70H101IN4O27S3 and a molecular weight of 1653.68 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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 CID159232606
Molecular FormulaC70H101IN4O27S3
Molecular Weight1653.68 g/mol
Exact Mass1652.49
IUPAC NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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
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)CCCOCCOCCOCCO)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/C70H101IN4O27S3/c1-12-75(49(80)35-72)44-36-95-50(33-48(44)87-7)100-63-58(82)55(74-102-51-32-45(78)65(41(6)96-51)104-66(84)52-38(3)54(71)61(64(90-10)60(52)88-8)101-67-59(83)62(89-9)57(81)40(5)98-67)39(4)97-68(63)99-47-19-15-13-14-16-23-70(86)34-46(79)56(73-69(85)91-11)53(47)43(70)22-31-103-105-37(2)20-21-42(77)18-17-25-92-27-29-94-30-28-93-26-24-76/h13-14,22,37,39-41,44-45,47-48,50-51,55,57-59,62-63,65,67-68,74,76,78,81-83,86H,12,17-18,20-21,24-36,72H2,1-11H3,(H,73,85)/b14-13-,43-22+/t37?,39?,40?,41?,44?,45?,47-,48?,50?,51?,55?,57?,58?,59?,62?,63?,65?,67?,68?,70-/m0/s1
InChIKeyOCEIMMMUHHOCGJ-OLKKLLLNSA-N
XLogP2.68
TPSA407.73 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.68
LogP ≤ 52.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

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-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 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-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 159232606) is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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)CCC(=O)CCCOCCOCCOCCO)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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 OCEIMMMUHHOCGJ-OLKKLLLNSA-N. The full InChI is InChI=1S/C70H101IN4O27S3/c1-12-75(49(80)35-72)44-36-95-50(33-48(44)87-7)100-63-58(82)55(74-102-51-32-45(78)65(41(6)96-51)104-66(84)52-38(3)54(71)61(64(90-10)60(52)88-8)101-67-59(83)62(89-9)57(81)40(5)98-67)39(4)97-68(63)99-47-19-15-13-14-16-23-70(86)34-46(79)56(73-69(85)91-11)53(47)43(70)22-31-103-105-37(2)20-21-42(77)18-17-25-92-27-29-94-30-28-93-26-24-76/h13-14,22,37,39-41,44-45,47-48,50-51,55,57-59,62-63,65,67-68,74,76,78,81-83,86H,12,17-18,20-21,24-36,72H2,1-11H3,(H,73,85)/b14-13-,43-22+/t37?,39?,40?,41?,44?,45?,47-,48?,50?,51?,55?,57?,58?,59?,62?,63?,65?,67?,68?,70-/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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 1653.68 g/mol, XLogP of 2.68, 38 rotatable bonds, 9 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-[[8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-5-oxooctan-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 159232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).