33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid

C46H75NO18 — CID 4630254

About 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid

33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid (PubChem CID 4630254) has the molecular formula C46H75NO18 and a molecular weight of 930.10 g/mol. Its IUPAC name is 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid.

Molecular Properties

• Compound Name: 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid
• PubChem CID: 4630254
• Molecular Formula: C46H75NO18
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.50
• IUPAC Name: 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid
• SMILES: CC1C=CC=CC=CC=CC=CCCCCC(OC2OC(O)C(O)C(N)C2O)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/C46H75NO18/c1-26-16-14-12-10-8-6-4-5-7-9-11-13-15-17-32(63-45-42(57)39(47)41(56)44(60)64-45)23-36-38(43(58)59)35(53)25-46(61,65-36)24-31(50)21-34(52)33(51)19-18-29(48)20-30(49)22-37(54)62-28(3)27(2)40(26)55/h4-10,12,14,16,26-36,38-42,44-45,48-53,55-57,60-61H,11,13,15,17-25,47H2,1-3H3,(H,58,59)
• InChIKey: GCLVPADBESMNSR-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 339.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.10
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid?

The IUPAC name of 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid (CID 4630254) is 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid.

What is the SMILES notation for 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid?

The canonical SMILES for 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid is CC1C=CC=CC=CC=CC=CCCCCC(OC2OC(O)C(O)C(N)C2O)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-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid?

The InChIKey is GCLVPADBESMNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75NO18/c1-26-16-14-12-10-8-6-4-5-7-9-11-13-15-17-32(63-45-42(57)39(47)41(56)44(60)64-45)23-36-38(43(58)59)35(53)25-46(61,65-36)24-31(50)21-34(52)33(51)19-18-29(48)20-30(49)22-37(54)62-28(3)27(2)40(26)55/h4-10,12,14,16,26-36,38-42,44-45,48-53,55-57,60-61H,11,13,15,17-25,47H2,1-3H3,(H,58,59).

What are the key properties of 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid?

33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid has a molecular weight of 930.10 g/mol, XLogP of 0.09, 3 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-amino-3,5,6-trihydroxyoxan-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-pentaene-36-carboxylic acid is sourced from PubChem (CID 4630254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).