S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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

C78H113IN8O26S3 — CID 131981795

IUPACS-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)C)[C@@](C)(O)CC(=O)C1NC(=O)OC
InChIInChI=1S/C78H113IN8O26S3/c1-17-19-20-21-22-25-51(56-46(30-32-114-116-39(5)6)78(11,99)35-50(89)60(56)85-76(97)104-16)110-74-67(111-53-34-52(100-12)48(37-105-53)87(18-2)77(98)106-36-44-26-28-45(29-27-44)83-70(93)47(24-23-31-82-75(81)96)84-71(94)58(80)38(3)4)62(91)59(41(8)108-74)86-113-54-33-49(88)69(43(10)107-54)115-72(95)55-40(7)57(79)65(68(103-15)64(55)101-13)112-73-63(92)66(102-14)61(90)42(9)109-73/h20-21,26-30,38-39,41-43,47-49,51-54,56,58-63,66-67,69,73-74,86,88,90-92,99H,18,23-24,31-37,80H2,1-16H3,(H,83,93)(H,84,94)(H,85,97)(H3,81,82,96)/b21-20-,46-30+/t41?,42?,43?,47-,48?,49?,51-,52?,53?,54?,56?,58-,59?,60?,61?,62?,63?,66?,67?,69?,73?,74?,78-/m0/s1
InChIKeyCYFNRQLIECUNAC-VIWIUCIHSA-N
MW1801.90 g/mol
LogP4.99
Rot. Bonds34

About S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 131981795) has the molecular formula C78H113IN8O26S3 and a molecular weight of 1801.90 g/mol. Its IUPAC name is S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 CID131981795
Molecular FormulaC78H113IN8O26S3
Molecular Weight1801.90 g/mol
Exact Mass1800.60
IUPAC NameS-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)C)[C@@](C)(O)CC(=O)C1NC(=O)OC
InChIInChI=1S/C78H113IN8O26S3/c1-17-19-20-21-22-25-51(56-46(30-32-114-116-39(5)6)78(11,99)35-50(89)60(56)85-76(97)104-16)110-74-67(111-53-34-52(100-12)48(37-105-53)87(18-2)77(98)106-36-44-26-28-45(29-27-44)83-70(93)47(24-23-31-82-75(81)96)84-71(94)58(80)38(3)4)62(91)59(41(8)108-74)86-113-54-33-49(88)69(43(10)107-54)115-72(95)55-40(7)57(79)65(68(103-15)64(55)101-13)112-73-63(92)66(102-14)61(90)42(9)109-73/h20-21,26-30,38-39,41-43,47-49,51-54,56,58-63,66-67,69,73-74,86,88,90-92,99H,18,23-24,31-37,80H2,1-16H3,(H,83,93)(H,84,94)(H,85,97)(H3,81,82,96)/b21-20-,46-30+/t41?,42?,43?,47-,48?,49?,51-,52?,53?,54?,56?,58-,59?,60?,61?,62?,63?,66?,67?,69?,73?,74?,78-/m0/s1
InChIKeyCYFNRQLIECUNAC-VIWIUCIHSA-N
XLogP4.99
TPSA465.29 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.90
LogP ≤ 54.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 131981795) is S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)C)[C@@](C)(O)CC(=O)C1NC(=O)OC.
What is the InChIKey of S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 CYFNRQLIECUNAC-VIWIUCIHSA-N. The full InChI is InChI=1S/C78H113IN8O26S3/c1-17-19-20-21-22-25-51(56-46(30-32-114-116-39(5)6)78(11,99)35-50(89)60(56)85-76(97)104-16)110-74-67(111-53-34-52(100-12)48(37-105-53)87(18-2)77(98)106-36-44-26-28-45(29-27-44)83-70(93)47(24-23-31-82-75(81)96)84-71(94)58(80)38(3)4)62(91)59(41(8)108-74)86-113-54-33-49(88)69(43(10)107-54)115-72(95)55-40(7)57(79)65(68(103-15)64(55)101-13)112-73-63(92)66(102-14)61(90)42(9)109-73/h20-21,26-30,38-39,41-43,47-49,51-54,56,58-63,66-67,69,73-74,86,88,90-92,99H,18,23-24,31-37,80H2,1-16H3,(H,83,93)(H,84,94)(H,85,97)(H3,81,82,96)/b21-20-,46-30+/t41?,42?,43?,47-,48?,49?,51-,52?,53?,54?,56?,58-,59?,60?,61?,62?,63?,66?,67?,69?,73?,74?,78-/m0/s1.
What are the key properties of S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 1801.90 g/mol, XLogP of 4.99, 34 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-6-(methoxycarbonylamino)-3-methyl-5-oxo-2-[2-(propan-2-yldisulfanyl)ethylidene]cyclohexyl]oct-4-en-2,6-diynoxy]-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 131981795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).