[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate

C48H60N6O15 — CID 163039544

About [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163039544) has the molecular formula C48H60N6O15 and a molecular weight of 961.03 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163039544
• Molecular Formula: C48H60N6O15
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.41
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C48H60N6O15/c1-24-42(59)50-25(2)45(62)52(5)33(19-28-9-14-31(65-8)15-10-28)44(61)51-26(3)46(63)54(7)35-20-29-11-16-32(17-12-29)67-37-22-30(21-34(43(60)49-24)53(6)47(35)64)13-18-36(37)68-48-41(58)40(57)39(56)38(69-48)23-66-27(4)55/h9-18,22,24-26,33-35,38-41,48,56-58H,19-21,23H2,1-8H3,(H,49,60)(H,50,59)(H,51,61)/t24-,25-,26-,33-,34+,35-,38+,39+,40-,41+,48-/m1/s1
• InChIKey: SZTUUTSOEYYVOX-AZHZEUJMSA-N
• XLogP: -0.41
• TPSA: 272.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate (CID 163039544) is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate is COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is SZTUUTSOEYYVOX-AZHZEUJMSA-N. The full InChI is InChI=1S/C48H60N6O15/c1-24-42(59)50-25(2)45(62)52(5)33(19-28-9-14-31(65-8)15-10-28)44(61)51-26(3)46(63)54(7)35-20-29-11-16-32(17-12-29)67-37-22-30(21-34(43(60)49-24)53(6)47(35)64)13-18-36(37)68-48-41(58)40(57)39(56)38(69-48)23-66-27(4)55/h9-18,22,24-26,33-35,38-41,48,56-58H,19-21,23H2,1-8H3,(H,49,60)(H,50,59)(H,51,61)/t24-,25-,26-,33-,34+,35-,38+,39+,40-,41+,48-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate?

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 961.03 g/mol, XLogP of -0.41, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7R,10R,13R,16R)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).