33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C47H73NO16 — CID 78167177

About 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 78167177) has the molecular formula C47H73NO16 and a molecular weight of 908.09 g/mol. Its IUPAC name is 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 78167177
• Molecular Formula: C47H73NO16
• Molecular Weight: 908.09 g/mol
• Exact Mass: 907.49
• IUPAC Name: 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CC1C=CC=CC=CC=CC=CC=CC=CC(OC2CC(N)C(O)C(C)O2)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
• InChI: InChI=1S/C47H73NO16/c1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(63-42-25-36(48)45(57)31(4)62-42)24-40-43(46(58)59)39(54)27-47(60,64-40)26-34(51)22-38(53)37(52)20-19-32(49)21-33(50)23-41(55)61-30(3)29(2)44(28)56/h5-18,28-40,42-45,49-54,56-57,60H,19-27,48H2,1-4H3,(H,58,59)
• InChIKey: NSSVTPPRSQQCEN-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 299.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.09
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 78167177) is 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-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-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC1C=CC=CC=CC=CC=CC=CC=CC(OC2CC(N)C(O)C(C)O2)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O.

What is the InChIKey of 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is NSSVTPPRSQQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73NO16/c1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(63-42-25-36(48)45(57)31(4)62-42)24-40-43(46(58)59)39(54)27-47(60,64-40)26-34(51)22-38(53)37(52)20-19-32(49)21-33(50)23-41(55)61-30(3)29(2)44(28)56/h5-18,28-40,42-45,49-54,56-57,60H,19-27,48H2,1-4H3,(H,58,59).

What are the key properties of 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 908.09 g/mol, XLogP of 1.74, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 78167177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).