19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid

C48H75NO16 — CID 76826882

IUPAC19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid
SMILESCC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(CC(O)CC(O)C(O)CCC(O)CC(O)CC3OC(C)C(C(C)O3)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C48H75NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(65-48-46(58)43(49)45(57)30(4)63-48)26-39-42(47(59)60)38(55)25-35(64-39)22-33(52)23-37(54)36(53)20-19-31(50)21-32(51)24-40-61-28(2)41(44(27)56)29(3)62-40/h5-18,27-46,48,50-58H,19-26,49H2,1-4H3,(H,59,60)
InChIKeyOXPXNYBQDVFYNZ-UHFFFAOYSA-N
MW922.12 g/mol
LogP1.59
Rot. Bonds3

About 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid

19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid (PubChem CID 76826882) has the molecular formula C48H75NO16 and a molecular weight of 922.12 g/mol. Its IUPAC name is 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid.

Molecular Properties

Compound Name19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid
PubChem CID76826882
Molecular FormulaC48H75NO16
Molecular Weight922.12 g/mol
Exact Mass921.51
IUPAC Name19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid
SMILESCC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(CC(O)CC(O)C(O)CCC(O)CC(O)CC3OC(C)C(C(C)O3)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C48H75NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(65-48-46(58)43(49)45(57)30(4)63-48)26-39-42(47(59)60)38(55)25-35(64-39)22-33(52)23-37(54)36(53)20-19-31(50)21-32(51)24-40-61-28(2)41(44(27)56)29(3)62-40/h5-18,27-46,48,50-58H,19-26,49H2,1-4H3,(H,59,60)
InChIKeyOXPXNYBQDVFYNZ-UHFFFAOYSA-N
XLogP1.59
TPSA291.54 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.12
LogP ≤ 51.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid?
The IUPAC name of 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid (CID 76826882) is 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid.
What is the SMILES notation for 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid?
The canonical SMILES for 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid is CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(CC(O)CC(O)C(O)CCC(O)CC(O)CC3OC(C)C(C(C)O3)C1O)CC(O)C2C(=O)O.
What is the InChIKey of 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid?
The InChIKey is OXPXNYBQDVFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(65-48-46(58)43(49)45(57)30(4)63-48)26-39-42(47(59)60)38(55)25-35(64-39)22-33(52)23-37(54)36(53)20-19-31(50)21-32(51)24-40-61-28(2)41(44(27)56)29(3)62-40/h5-18,27-46,48,50-58H,19-26,49H2,1-4H3,(H,59,60).
What are the key properties of 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid?
19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid has a molecular weight of 922.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5,8,9,11,15,35-heptahydroxy-34,37,40-trimethyl-38,39,41-trioxatricyclo[34.2.2.113,17]hentetraconta-20,22,24,26,28,30,32-heptaene-16-carboxylic acid is sourced from PubChem (CID 76826882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).