S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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

C61H89IN4O21S3 — CID 146254080

IUPACS-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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
SMILESCC#C/C=C\C#C[C@H](O[C@@H]1O[C@H](C)[C@@H](NO[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](NCC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCN
InChIInChI=1S/C61H89IN4O21S3/c1-15-17-18-19-20-21-38(43-34(22-25-88-90-60(7,8)23-24-63)61(9,74)28-37(68)46(43)65-59(73)79-14)84-58-53(85-40-27-39(75-10)35(29-80-40)64-16-2)48(70)45(31(4)82-58)66-87-41-26-36(67)55(33(6)81-41)89-56(72)42-30(3)44(62)51(54(78-13)50(42)76-11)86-57-49(71)52(77-12)47(69)32(5)83-57/h18-19,22,31-33,35-36,38-41,45,47-49,52-53,55,57-58,64,66-67,69-71,74H,16,23-29,63H2,1-14H3,(H,65,73)/b19-18-,34-22+/t31-,32+,33-,35+,36+,38+,39+,40+,41+,45-,47+,48+,49-,52-,53-,55-,57+,58+,61+/m1/s1
InChIKeyBLBAYXOWSFKKMI-HSRSLZQHSA-N
MW1437.49 g/mol
LogP4.07
Rot. Bonds25

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 146254080) has the molecular formula C61H89IN4O21S3 and a molecular weight of 1437.49 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 CID146254080
Molecular FormulaC61H89IN4O21S3
Molecular Weight1437.49 g/mol
Exact Mass1436.42
IUPAC NameS-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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
SMILESCC#C/C=C\C#C[C@H](O[C@@H]1O[C@H](C)[C@@H](NO[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](NCC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCN
InChIInChI=1S/C61H89IN4O21S3/c1-15-17-18-19-20-21-38(43-34(22-25-88-90-60(7,8)23-24-63)61(9,74)28-37(68)46(43)65-59(73)79-14)84-58-53(85-40-27-39(75-10)35(29-80-40)64-16-2)48(70)45(31(4)82-58)66-87-41-26-36(67)55(33(6)81-41)89-56(72)42-30(3)44(62)51(54(78-13)50(42)76-11)86-57-49(71)52(77-12)47(69)32(5)83-57/h18-19,22,31-33,35-36,38-41,45,47-49,52-53,55,57-58,64,66-67,69-71,74H,16,23-29,63H2,1-14H3,(H,65,73)/b19-18-,34-22+/t31-,32+,33-,35+,36+,38+,39+,40+,41+,45-,47+,48+,49-,52-,53-,55-,57+,58+,61+/m1/s1
InChIKeyBLBAYXOWSFKKMI-HSRSLZQHSA-N
XLogP4.07
TPSA334.46 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.49
LogP ≤ 54.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

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-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 146254080) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 CC#C/C=C\C#C[C@H](O[C@@H]1O[C@H](C)[C@@H](NO[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](NCC)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSC(C)(C)CCN.
What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 BLBAYXOWSFKKMI-HSRSLZQHSA-N. The full InChI is InChI=1S/C61H89IN4O21S3/c1-15-17-18-19-20-21-38(43-34(22-25-88-90-60(7,8)23-24-63)61(9,74)28-37(68)46(43)65-59(73)79-14)84-58-53(85-40-27-39(75-10)35(29-80-40)64-16-2)48(70)45(31(4)82-58)66-87-41-26-36(67)55(33(6)81-41)89-56(72)42-30(3)44(62)51(54(78-13)50(42)76-11)86-57-49(71)52(77-12)47(69)32(5)83-57/h18-19,22,31-33,35-36,38-41,45,47-49,52-53,55,57-58,64,66-67,69-71,74H,16,23-29,63H2,1-14H3,(H,65,73)/b19-18-,34-22+/t31-,32+,33-,35+,36+,38+,39+,40+,41+,45-,47+,48+,49-,52-,53-,55-,57+,58+,61+/m1/s1.
What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 1437.49 g/mol, XLogP of 4.07, 25 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(Z,1S)-1-[(5S,6E)-6-[2-[(4-amino-2-methylbutan-2-yl)disulfanyl]ethylidene]-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]oct-4-en-2,6-diynoxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]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 146254080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).