S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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

C74H107IN8O27S3 — CID 159915710

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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
SMILESCC#C/C=C\C#C[C@H](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)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)C[C@H](O)/C1=C/CSSC(C)(C)NNC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC
InChIInChI=1S/C74H107IN8O27S3/c1-17-19-20-21-22-24-48(56-41(44(85)31-46(87)59(56)79-73(97)102-16)27-28-111-113-74(9,10)82-80-69(95)35(3)29-45(86)42(30-50(76)89)78-52(91)26-23-25-51(90)77-11)107-72-66(108-53-33-49(98-12)43(34-103-53)83(18-2)40(8)84)61(93)58(37(5)105-72)81-110-54-32-47(88)68(39(7)104-54)112-70(96)55-36(4)57(75)64(67(101-15)63(55)99-13)109-71-62(94)65(100-14)60(92)38(6)106-71/h20-21,27,35,37-39,42-44,47-49,53-54,58,60-62,65-66,68,71-72,81-82,85,88,92-94H,18,23,25-26,28-34H2,1-16H3,(H2,76,89)(H,77,90)(H,78,91)(H,79,97)(H,80,95)/b21-20-,41-27-/t35-,37?,38?,39?,42+,43?,44+,47?,48+,49?,53?,54?,58?,60?,61?,62?,65?,66?,68?,71?,72?/m1/s1
InChIKeyNXTGFHYEZGDUOQ-ZHHDHRJNSA-N
MW1763.80 g/mol
LogP2.04
Rot. Bonds36

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 159915710) has the molecular formula C74H107IN8O27S3 and a molecular weight of 1763.80 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 CID159915710
Molecular FormulaC74H107IN8O27S3
Molecular Weight1763.80 g/mol
Exact Mass1762.55
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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
SMILESCC#C/C=C\C#C[C@H](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)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)C[C@H](O)/C1=C/CSSC(C)(C)NNC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC
InChIInChI=1S/C74H107IN8O27S3/c1-17-19-20-21-22-24-48(56-41(44(85)31-46(87)59(56)79-73(97)102-16)27-28-111-113-74(9,10)82-80-69(95)35(3)29-45(86)42(30-50(76)89)78-52(91)26-23-25-51(90)77-11)107-72-66(108-53-33-49(98-12)43(34-103-53)83(18-2)40(8)84)61(93)58(37(5)105-72)81-110-54-32-47(88)68(39(7)104-54)112-70(96)55-36(4)57(75)64(67(101-15)63(55)99-13)109-71-62(94)65(100-14)60(92)38(6)106-71/h20-21,27,35,37-39,42-44,47-49,53-54,58,60-62,65-66,68,71-72,81-82,85,88,92-94H,18,23,25-26,28-34H2,1-16H3,(H2,76,89)(H,77,90)(H,78,91)(H,79,97)(H,80,95)/b21-20-,41-27-/t35-,37?,38?,39?,42+,43?,44+,47?,48+,49?,53?,54?,58?,60?,61?,62?,65?,66?,68?,71?,72?/m1/s1
InChIKeyNXTGFHYEZGDUOQ-ZHHDHRJNSA-N
XLogP2.04
TPSA476.21 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.80
LogP ≤ 52.04
H-Bond Donors ≤ 512
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 159915710) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 CC#C/C=C\C#C[C@H](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)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)C[C@H](O)/C1=C/CSSC(C)(C)NNC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC(=O)CCCC(=O)NC.
What is the InChIKey of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 NXTGFHYEZGDUOQ-ZHHDHRJNSA-N. The full InChI is InChI=1S/C74H107IN8O27S3/c1-17-19-20-21-22-24-48(56-41(44(85)31-46(87)59(56)79-73(97)102-16)27-28-111-113-74(9,10)82-80-69(95)35(3)29-45(86)42(30-50(76)89)78-52(91)26-23-25-51(90)77-11)107-72-66(108-53-33-49(98-12)43(34-103-53)83(18-2)40(8)84)61(93)58(37(5)105-72)81-110-54-32-47(88)68(39(7)104-54)112-70(96)55-36(4)57(75)64(67(101-15)63(55)99-13)109-71-62(94)65(100-14)60(92)38(6)106-71/h20-21,27,35,37-39,42-44,47-49,53-54,58,60-62,65-66,68,71-72,81-82,85,88,92-94H,18,23,25-26,28-34H2,1-16H3,(H2,76,89)(H,77,90)(H,78,91)(H,79,97)(H,80,95)/b21-20-,41-27-/t35-,37?,38?,39?,42+,43?,44+,47?,48+,49?,53?,54?,58?,60?,61?,62?,65?,66?,68?,71?,72?/m1/s1.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 1763.80 g/mol, XLogP of 2.04, 36 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[(Z,1S)-1-[(5S,6E)-6-[2-[2-[2-[(2R,5S)-7-amino-2-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4,7-dioxoheptanoyl]hydrazinyl]propan-2-yldisulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-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 159915710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).