S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C58H78IN5O21S3 — CID 135271878

IUPACS-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESC/C=C\C#C[C@H](O[C@@H]1O[C@H](C)C(/C=N/O[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@H](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](NC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](N)(O)/C1=C/CSSc1ccccn1
InChIInChI=1S/C58H78IN5O21S3/c1-12-13-14-17-36(42-32(19-21-86-88-38-18-15-16-20-62-38)58(60,72)24-35(66)44(42)64-57(71)77-11)82-56-51(83-39-23-37(73-7)33(61-6)26-78-39)46(68)31(28(3)80-56)25-63-85-40-22-34(65)53(30(5)79-40)87-54(70)41-27(2)43(59)49(52(76-10)48(41)74-8)84-55-47(69)50(75-9)45(67)29(4)81-55/h12-13,15-16,18-20,25,28-31,33-34,36-37,39-40,45-47,50-51,53,55-56,61,65,67-69,72H,21-24,26,60H2,1-11H3,(H,64,71)/b13-12-,32-19+,63-25+/t28-,29+,30-,31?,33+,34+,36+,37+,39+,40+,45+,46+,47-,50-,51-,53-,55+,56+,58+/m1/s1
InChIKeyVRIODGVKDRNNMG-IAQLNINASA-N
MW1404.38 g/mol
LogP3.63
Rot. Bonds22

About S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 135271878) has the molecular formula C58H78IN5O21S3 and a molecular weight of 1404.38 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID135271878
Molecular FormulaC58H78IN5O21S3
Molecular Weight1404.38 g/mol
Exact Mass1403.34
IUPAC NameS-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESC/C=C\C#C[C@H](O[C@@H]1O[C@H](C)C(/C=N/O[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@H](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](NC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](N)(O)/C1=C/CSSc1ccccn1
InChIInChI=1S/C58H78IN5O21S3/c1-12-13-14-17-36(42-32(19-21-86-88-38-18-15-16-20-62-38)58(60,72)24-35(66)44(42)64-57(71)77-11)82-56-51(83-39-23-37(73-7)33(61-6)26-78-39)46(68)31(28(3)80-56)25-63-85-40-22-34(65)53(30(5)79-40)87-54(70)41-27(2)43(59)49(52(76-10)48(41)74-8)84-55-47(69)50(75-9)45(67)29(4)81-55/h12-13,15-16,18-20,25,28-31,33-34,36-37,39-40,45-47,50-51,53,55-56,61,65,67-69,72H,21-24,26,60H2,1-11H3,(H,64,71)/b13-12-,32-19+,63-25+/t28-,29+,30-,31?,33+,34+,36+,37+,39+,40+,45+,46+,47-,50-,51-,53-,55+,56+,58+/m1/s1
InChIKeyVRIODGVKDRNNMG-IAQLNINASA-N
XLogP3.63
TPSA347.68 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.38
LogP ≤ 53.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-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-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 135271878) is S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is C/C=C\C#C[C@H](O[C@@H]1O[C@H](C)C(/C=N/O[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@H](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](NC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](N)(O)/C1=C/CSSc1ccccn1.
What is the InChIKey of S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is VRIODGVKDRNNMG-IAQLNINASA-N. The full InChI is InChI=1S/C58H78IN5O21S3/c1-12-13-14-17-36(42-32(19-21-86-88-38-18-15-16-20-62-38)58(60,72)24-35(66)44(42)64-57(71)77-11)82-56-51(83-39-23-37(73-7)33(61-6)26-78-39)46(68)31(28(3)80-56)25-63-85-40-22-34(65)53(30(5)79-40)87-54(70)41-27(2)43(59)49(52(76-10)48(41)74-8)84-55-47(69)50(75-9)45(67)29(4)81-55/h12-13,15-16,18-20,25,28-31,33-34,36-37,39-40,45-47,50-51,53,55-56,61,65,67-69,72H,21-24,26,60H2,1-11H3,(H,64,71)/b13-12-,32-19+,63-25+/t28-,29+,30-,31?,33+,34+,36+,37+,39+,40+,45+,46+,47-,50-,51-,53-,55+,56+,58+/m1/s1.
What are the key properties of S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1404.38 g/mol, XLogP of 3.63, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S,4S,6S)-6-[(E)-[(2R,4S,5R,6S)-6-[(Z,1S)-1-[(5S,6E)-5-amino-5-hydroxy-2-(methoxycarbonylamino)-3-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylidene]cyclohexen-1-yl]hex-4-en-2-ynoxy]-4-hydroxy-5-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]methylideneamino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 135271878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).