3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide

C78H128N12O32 — CID 155802032

About 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide

3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide (PubChem CID 155802032) has the molecular formula C78H128N12O32 and a molecular weight of 1745.93 g/mol. Its IUPAC name is 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

• Compound Name: 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide
• PubChem CID: 155802032
• Molecular Formula: C78H128N12O32
• Molecular Weight: 1745.93 g/mol
• Exact Mass: 1744.88
• IUPAC Name: 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide
• SMILES: CC=C1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCC)OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C2O)C(C)O)C(C)OC(=O)C(CCCCN)NC(=O)C(C(C)OC2OC(CO)C(O)C(O)C2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C78H128N12O32/c1-9-11-12-13-14-15-16-17-18-19-20-24-49(119-77-65(106)66(48(97)36-116-77)122-76-57(82-41(7)95)62(103)59(100)50(34-91)120-76)61(102)74(114)88-55(38(4)94)71(111)89-56-39(5)117-75(115)46(23-21-22-31-79)85-73(113)58(40(6)118-78-64(105)63(104)60(101)51(35-92)121-78)90(8)53(99)33-81-67(107)45(29-30-52(80)98)84-68(108)44(10-2)83-69(109)47(32-42-25-27-43(96)28-26-42)86-70(110)54(37(3)93)87-72(56)112/h10,25-28,37-40,45-51,54-66,76-78,91-94,96-97,100-106H,9,11-24,29-36,79H2,1-8H3,(H2,80,98)(H,81,107)(H,82,95)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,87,112)(H,88,114)(H,89,111)/t37-,38?,39?,40?,45-,46?,47-,48?,49?,50?,51?,54-,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,76?,77?,78?/m1/s1
• InChIKey: CHQQTUZEDAZDBH-KCFCHXTRSA-N
• XLogP: -8.03
• TPSA: 695.99 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.93
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide?

The IUPAC name of 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide (CID 155802032) is 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide.

What is the SMILES notation for 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide?

The canonical SMILES for 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide is CC=C1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCC)OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C2O)C(C)O)C(C)OC(=O)C(CCCCN)NC(=O)C(C(C)OC2OC(CO)C(O)C(O)C2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O.

What is the InChIKey of 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide?

The InChIKey is CHQQTUZEDAZDBH-KCFCHXTRSA-N. The full InChI is InChI=1S/C78H128N12O32/c1-9-11-12-13-14-15-16-17-18-19-20-24-49(119-77-65(106)66(48(97)36-116-77)122-76-57(82-41(7)95)62(103)59(100)50(34-91)120-76)61(102)74(114)88-55(38(4)94)71(111)89-56-39(5)117-75(115)46(23-21-22-31-79)85-73(113)58(40(6)118-78-64(105)63(104)60(101)51(35-92)121-78)90(8)53(99)33-81-67(107)45(29-30-52(80)98)84-68(108)44(10-2)83-69(109)47(32-42-25-27-43(96)28-26-42)86-70(110)54(37(3)93)87-72(56)112/h10,25-28,37-40,45-51,54-66,76-78,91-94,96-97,100-106H,9,11-24,29-36,79H2,1-8H3,(H2,80,98)(H,81,107)(H,82,95)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,87,112)(H,88,114)(H,89,111)/t37-,38?,39?,40?,45-,46?,47-,48?,49?,50?,51?,54-,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,76?,77?,78?/m1/s1.

What are the key properties of 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide?

3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 1745.93 g/mol, XLogP of -8.03, 38 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 155802032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).