33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C65H98N2O24 — CID 3044568

About 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 3044568) has the molecular formula C65H98N2O24 and a molecular weight of 1291.49 g/mol. Its IUPAC name is 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 3044568
• Molecular Formula: C65H98N2O24
• Molecular Weight: 1291.49 g/mol
• Exact Mass: 1290.65
• IUPAC Name: 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(CC(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1
• InChI: InChI=1S/C65H98N2O24/c1-36-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(87-63-57(80)55(66)61(38(3)86-63)90-64-59(82)58(81)56(79)52(35-68)88-64)32-51-54(62(83)84)50(77)34-65(85,91-51)33-47(75)29-45(73)27-43(71)25-42(70)26-44(72)28-46(74)31-53(78)89-60(36)37(2)19-24-41(69)30-49(76)39-20-22-40(67-4)23-21-39/h5-18,20-23,36-38,41-48,50-52,54-61,63-64,67-75,77,79-82,85H,19,24-35,66H2,1-4H3,(H,83,84)
• InChIKey: FZQYJNCKADYOTN-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 448.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.49
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 3044568) is 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

What is the SMILES notation for 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(CC(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1.

What is the InChIKey of 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is FZQYJNCKADYOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H98N2O24/c1-36-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(87-63-57(80)55(66)61(38(3)86-63)90-64-59(82)58(81)56(79)52(35-68)88-64)32-51-54(62(83)84)50(77)34-65(85,91-51)33-47(75)29-45(73)27-43(71)25-42(70)26-44(72)28-46(74)31-53(78)89-60(36)37(2)19-24-41(69)30-49(76)39-20-22-40(67-4)23-21-39/h5-18,20-23,36-38,41-48,50-52,54-61,63-64,67-75,77,79-82,85H,19,24-35,66H2,1-4H3,(H,83,84).

What are the key properties of 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1291.49 g/mol, XLogP of 0.36, 14 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 3044568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).