6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide

C76H130N8O36S2 — CID 170269456

About 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide

6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide (PubChem CID 170269456) has the molecular formula C76H130N8O36S2 and a molecular weight of 1796.03 g/mol. Its IUPAC name is 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide
• PubChem CID: 170269456
• Molecular Formula: C76H130N8O36S2
• Molecular Weight: 1796.03 g/mol
• Exact Mass: 1794.80
• IUPAC Name: 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide
• SMILES: CCC1OC(OC2C(C(=O)NCNCSC)OC(OC3C(O)C(CC)OC(OC4C(C(C)=O)OC(OC5C(O)C(CC)OC(C(C)(C)C)C5NC(C)=O)C(O)C4O)C3NC(C)=O)C(O)C2O)C(NC(C)=O)C(OC2OC(C(C)=O)C(OC3OC(CC)C(O)C(OC4OC(C(=O)NCNCSC)C(OC(C)(C)C)C(O)C4O)C3NC(C)=O)C(O)C2O)C1O
• InChI: InChI=1S/C76H130N8O36S2/c1-19-33-41(91)55(37(81-29(7)87)65(105-33)75(11,12)13)111-71-49(99)45(95)59(53(109-71)27(5)85)115-68-38(82-30(8)88)57(43(93)34(20-2)106-68)113-73-51(101)47(97)61(63(118-73)66(103)79-23-77-25-121-17)117-70-40(84-32(10)90)56(42(92)36(22-4)108-70)112-72-50(100)46(96)60(54(110-72)28(6)86)116-69-39(83-31(9)89)58(44(94)35(21-3)107-69)114-74-52(102)48(98)62(120-76(14,15)16)64(119-74)67(104)80-24-78-26-122-18/h33-65,68-74,77-78,91-102H,19-26H2,1-18H3,(H,79,103)(H,80,104)(H,81,87)(H,82,88)(H,83,89)(H,84,90)
• InChIKey: MOKWAOYVJAVZMC-UHFFFAOYSA-N
• XLogP: -7.11
• TPSA: 623.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.03
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide?

The IUPAC name of 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide (CID 170269456) is 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide.

What is the SMILES notation for 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide?

The canonical SMILES for 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide is CCC1OC(OC2C(C(=O)NCNCSC)OC(OC3C(O)C(CC)OC(OC4C(C(C)=O)OC(OC5C(O)C(CC)OC(C(C)(C)C)C5NC(C)=O)C(O)C4O)C3NC(C)=O)C(O)C2O)C(NC(C)=O)C(OC2OC(C(C)=O)C(OC3OC(CC)C(O)C(OC4OC(C(=O)NCNCSC)C(OC(C)(C)C)C(O)C4O)C3NC(C)=O)C(O)C2O)C1O.

What is the InChIKey of 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide?

The InChIKey is MOKWAOYVJAVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H130N8O36S2/c1-19-33-41(91)55(37(81-29(7)87)65(105-33)75(11,12)13)111-71-49(99)45(95)59(53(109-71)27(5)85)115-68-38(82-30(8)88)57(43(93)34(20-2)106-68)113-73-51(101)47(97)61(63(118-73)66(103)79-23-77-25-121-17)117-70-40(84-32(10)90)56(42(92)36(22-4)108-70)112-72-50(100)46(96)60(54(110-72)28(6)86)116-69-39(83-31(9)89)58(44(94)35(21-3)107-69)114-74-52(102)48(98)62(120-76(14,15)16)64(119-74)67(104)80-24-78-26-122-18/h33-65,68-74,77-78,91-102H,19-26H2,1-18H3,(H,79,103)(H,80,104)(H,81,87)(H,82,88)(H,83,89)(H,84,90).

What are the key properties of 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide?

6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide has a molecular weight of 1796.03 g/mol, XLogP of -7.11, 35 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-acetamido-2-[6-(3-acetamido-2-tert-butyl-6-ethyl-5-hydroxyoxan-4-yl)oxy-2-acetyl-4,5-dihydroxyoxan-3-yl]oxy-6-ethyl-5-hydroxyoxan-4-yl]oxy-3-[3-acetamido-4-[5-[3-acetamido-4-[3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxy]-6-[(methylsulfanylmethylamino)methylcarbamoyl]oxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-6-acetyl-3,4-dihydroxyoxan-2-yl]oxy-6-ethyl-5-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-N-[(methylsulfanylmethylamino)methyl]oxane-2-carboxamide is sourced from PubChem (CID 170269456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).