N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C62H98N2O27 — CID 163111048

About N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 163111048) has the molecular formula C62H98N2O27 and a molecular weight of 1303.45 g/mol. Its IUPAC name is N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 163111048
• Molecular Formula: C62H98N2O27
• Molecular Weight: 1303.45 g/mol
• Exact Mass: 1302.64
• IUPAC Name: N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(OC2COC(OC3CCC4(C)C5=CCC6(C)C(CCC6C(C)CC(=O)C=C(C)C)C(=CCC4C3(C)C)O5)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h12,15,18,26,30-31,33-39,41-59,65-67,71-80H,10-11,13-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69)
• InChIKey: MCGFNVOPGVJLAE-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 439.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.45
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 163111048) is N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OC2COC(OC3CCC4(C)C5=CCC6(C)C(CCC6C(C)CC(=O)C=C(C)C)C(=CCC4C3(C)C)O5)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is MCGFNVOPGVJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h12,15,18,26,30-31,33-39,41-59,65-67,71-80H,10-11,13-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69).

What are the key properties of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1303.45 g/mol, XLogP of -2.98, 20 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 163111048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).