S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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

C95H132IN9O31S3 — CID 131981702

IUPACS-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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
SMILESC=C(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)C1OC1COCC(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)Nc3ccccccccc3)C(C)C)cc2)C1OC)C1/C(=C\CSSC(C)CCC(=O)NCC(O)CO)[C@](O)(C#C/C=C\C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C95H132IN9O31S3/c1-17-19-27-40-95(122)43-65(109)77(103-94(121)127-16)73(62(95)39-41-137-139-51(5)33-38-67(110)97-44-61(107)46-106)54(8)131-92-85(79(115)76(55(9)132-92)104-136-71-42-64(108)87(57(11)130-71)138-90(119)72-52(6)74(96)83(86(126-15)82(72)124-13)135-91-80(116)84(125-14)78(114)56(10)133-91)134-66-49-128-48-63(81(66)123-12)105(18-2)70(113)45-98-93(120)129-47-58-34-36-60(37-35-58)101-88(117)53(7)99-89(118)75(50(3)4)102-69(112)32-28-31-68(111)100-59-29-25-23-21-20-22-24-26-30-59/h17,19-26,29-30,34-37,39,50-51,53,55-57,61,63-64,66,71,73,75-81,84-85,87,91-92,104,106-108,114-116,122H,8,18,28,31-33,38,41-49H2,1-7,9-16H3,(H,97,110)(H,98,120)(H,99,118)(H,100,111)(H,101,117)(H,102,112)(H,103,121)/b19-17-,21-20-,22-20-,23-21-,24-22+,25-23+,26-24+,29-25+,30-26-,59-29+,59-30+,62-39+/t51?,53-,55?,56?,57?,61?,63?,64?,66?,71?,73?,75-,76?,77?,78?,79?,80?,81?,84?,85?,87?,91?,92?,95-/m0/s1
InChIKeyDKKLKLNJXKRERX-PSDOZFBDSA-N
MW2119.24 g/mol
LogP5.77
Rot. Bonds44

About S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 131981702) has the molecular formula C95H132IN9O31S3 and a molecular weight of 2119.24 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 CID131981702
Molecular FormulaC95H132IN9O31S3
Molecular Weight2119.24 g/mol
Exact Mass2117.72
IUPAC NameS-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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
SMILESC=C(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)C1OC1COCC(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)Nc3ccccccccc3)C(C)C)cc2)C1OC)C1/C(=C\CSSC(C)CCC(=O)NCC(O)CO)[C@](O)(C#C/C=C\C)CC(=O)C1NC(=O)OC
InChIInChI=1S/C95H132IN9O31S3/c1-17-19-27-40-95(122)43-65(109)77(103-94(121)127-16)73(62(95)39-41-137-139-51(5)33-38-67(110)97-44-61(107)46-106)54(8)131-92-85(79(115)76(55(9)132-92)104-136-71-42-64(108)87(57(11)130-71)138-90(119)72-52(6)74(96)83(86(126-15)82(72)124-13)135-91-80(116)84(125-14)78(114)56(10)133-91)134-66-49-128-48-63(81(66)123-12)105(18-2)70(113)45-98-93(120)129-47-58-34-36-60(37-35-58)101-88(117)53(7)99-89(118)75(50(3)4)102-69(112)32-28-31-68(111)100-59-29-25-23-21-20-22-24-26-30-59/h17,19-26,29-30,34-37,39,50-51,53,55-57,61,63-64,66,71,73,75-81,84-85,87,91-92,104,106-108,114-116,122H,8,18,28,31-33,38,41-49H2,1-7,9-16H3,(H,97,110)(H,98,120)(H,99,118)(H,100,111)(H,101,117)(H,102,112)(H,103,121)/b19-17-,21-20-,22-20-,23-21-,24-22+,25-23+,26-24+,29-25+,30-26-,59-29+,59-30+,62-39+/t51?,53-,55?,56?,57?,61?,63?,64?,66?,71?,73?,75-,76?,77?,78?,79?,80?,81?,84?,85?,87?,91?,92?,95-/m0/s1
InChIKeyDKKLKLNJXKRERX-PSDOZFBDSA-N
XLogP5.77
TPSA541.01 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002119.24
LogP ≤ 55.77
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 131981702) is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 C=C(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)C1OC1COCC(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCC(=O)Nc3ccccccccc3)C(C)C)cc2)C1OC)C1/C(=C\CSSC(C)CCC(=O)NCC(O)CO)[C@](O)(C#C/C=C\C)CC(=O)C1NC(=O)OC.
What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 DKKLKLNJXKRERX-PSDOZFBDSA-N. The full InChI is InChI=1S/C95H132IN9O31S3/c1-17-19-27-40-95(122)43-65(109)77(103-94(121)127-16)73(62(95)39-41-137-139-51(5)33-38-67(110)97-44-61(107)46-106)54(8)131-92-85(79(115)76(55(9)132-92)104-136-71-42-64(108)87(57(11)130-71)138-90(119)72-52(6)74(96)83(86(126-15)82(72)124-13)135-91-80(116)84(125-14)78(114)56(10)133-91)134-66-49-128-48-63(81(66)123-12)105(18-2)70(113)45-98-93(120)129-47-58-34-36-60(37-35-58)101-88(117)53(7)99-89(118)75(50(3)4)102-69(112)32-28-31-68(111)100-59-29-25-23-21-20-22-24-26-30-59/h17,19-26,29-30,34-37,39,50-51,53,55-57,61,63-64,66,71,73,75-81,84-85,87,91-92,104,106-108,114-116,122H,8,18,28,31-33,38,41-49H2,1-7,9-16H3,(H,97,110)(H,98,120)(H,99,118)(H,100,111)(H,101,117)(H,102,112)(H,103,121)/b19-17-,21-20-,22-20-,23-21-,24-22+,25-23+,26-24+,29-25+,30-26-,59-29+,59-30+,62-39+/t51?,53-,55?,56?,57?,61?,63?,64?,66?,71?,73?,75-,76?,77?,78?,79?,80?,81?,84?,85?,87?,91?,92?,95-/m0/s1.
What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 2119.24 g/mol, XLogP of 5.77, 44 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[[5-(cyclodecapentaenylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[1-[(2E,3S)-2-[2-[[5-(2,3-dihydroxypropylamino)-5-oxopentan-2-yl]disulfanyl]ethylidene]-3-hydroxy-6-(methoxycarbonylamino)-5-oxo-3-[(Z)-pent-3-en-1-ynyl]cyclohexyl]ethenoxy]-4-hydroxy-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 131981702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).