S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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

C79H126I2N4O34S2 — CID 10486776

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 10486776) has the molecular formula C79H126I2N4O34S2 and a molecular weight of 1993.81 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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: 10486776
• Molecular Formula: C79H126I2N4O34S2
• Molecular Weight: 1993.81 g/mol
• Exact Mass: 1992.58
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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
• SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](OCCCCO[C@@H]6O[C@H](C)[C@@H](NO[C@H]7C[C@H](O)[C@H](SC(=O)c8c(C)c(I)c(O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]9O)c(OC)c8OC)[C@@H](C)O7)[C@H](O)[C@H]6O[C@H]6C[C@H](OC)[C@@H](NCC)CO6)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C79H126I2N4O34S2/c1-20-82-40-30-106-46(28-44(40)95-11)114-68-57(89)54(34(5)110-78(68)103-19)84-118-48-26-42(86)72(38(9)108-48)121-75(94)51-33(4)53(81)65(71(102-18)63(51)98-14)117-77-60(92)67(100-16)61(37(8)113-77)104-24-22-23-25-105-79-69(115-47-29-45(96-12)41(31-107-47)83-21-2)58(90)55(35(6)111-79)85-119-49-27-43(87)73(39(10)109-49)120-74(93)50-32(3)52(80)64(70(101-17)62(50)97-13)116-76-59(91)66(99-15)56(88)36(7)112-76/h34-49,54-61,66-69,72-73,76-79,82-92H,20-31H2,1-19H3/t34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54-,55-,56+,57+,58+,59-,60-,61+,66-,67+,68-,69-,72-,73-,76+,77+,78-,79-/m1/s1
• InChIKey: JDVAWILCWOISFB-RUBABALASA-N
• XLogP: 3.15
• TPSA: 454.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.81
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 10486776) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](OCCCCO[C@@H]6O[C@H](C)[C@@H](NO[C@H]7C[C@H](O)[C@H](SC(=O)c8c(C)c(I)c(O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]9O)c(OC)c8OC)[C@@H](C)O7)[C@H](O)[C@H]6O[C@H]6C[C@H](OC)[C@@H](NCC)CO6)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 JDVAWILCWOISFB-RUBABALASA-N. The full InChI is InChI=1S/C79H126I2N4O34S2/c1-20-82-40-30-106-46(28-44(40)95-11)114-68-57(89)54(34(5)110-78(68)103-19)84-118-48-26-42(86)72(38(9)108-48)121-75(94)51-33(4)53(81)65(71(102-18)63(51)98-14)117-77-60(92)67(100-16)61(37(8)113-77)104-24-22-23-25-105-79-69(115-47-29-45(96-12)41(31-107-47)83-21-2)58(90)55(35(6)111-79)85-119-49-27-43(87)73(39(10)109-49)120-74(93)50-32(3)52(80)64(70(101-17)62(50)97-13)116-76-59(91)66(99-15)56(88)36(7)112-76/h34-49,54-61,66-69,72-73,76-79,82-92H,20-31H2,1-19H3/t34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54-,55-,56+,57+,58+,59-,60-,61+,66-,67+,68-,69-,72-,73-,76+,77+,78-,79-/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 1993.81 g/mol, XLogP of 3.15, 38 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-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 10486776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).