(19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide

C47H74N2O16 — CID 178089912

About (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide

(19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide (PubChem CID 178089912) has the molecular formula C47H74N2O16 and a molecular weight of 923.11 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide.

Molecular Properties

• Compound Name: (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide
• PubChem CID: 178089912
• Molecular Formula: C47H74N2O16
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.50
• IUPAC Name: (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide
• SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)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(N)=O
• InChI: InChI=1S/C47H74N2O16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(59)41(48)43(58)30(4)63-46)24-38-40(45(49)60)37(55)26-47(61,65-38)25-33(52)22-36(54)35(53)20-19-31(50)21-32(51)23-39(56)62-29(3)28(2)42(27)57/h5-18,27-38,40-44,46,50-55,57-59,61H,19-26,48H2,1-4H3,(H2,49,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+
• InChIKey: NTYCLSFMIPBKFU-QVDADOJXSA-N
• XLogP: 0.11
• TPSA: 325.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide?

The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide (CID 178089912) is (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide.

What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide?

The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)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(N)=O.

What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide?

The InChIKey is NTYCLSFMIPBKFU-QVDADOJXSA-N. The full InChI is InChI=1S/C47H74N2O16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(59)41(48)43(58)30(4)63-46)24-38-40(45(49)60)37(55)26-47(61,65-38)25-33(52)22-36(54)35(53)20-19-31(50)21-32(51)23-39(56)62-29(3)28(2)42(27)57/h5-18,27-38,40-44,46,50-55,57-59,61H,19-26,48H2,1-4H3,(H2,49,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+.

What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide?

(19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide has a molecular weight of 923.11 g/mol, XLogP of 0.11, 3 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-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-carboxamide is sourced from PubChem (CID 178089912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).