(19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

C47H75NO15 — CID 88589630

About (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

(19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (PubChem CID 88589630) has the molecular formula C47H75NO15 and a molecular weight of 894.11 g/mol. Its IUPAC name is (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.

Molecular Properties

• Compound Name: (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
• PubChem CID: 88589630
• Molecular Formula: C47H75NO15
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.51
• IUPAC Name: (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
• SMILES: CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2OC3C(O)C3C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C
• InChI: InChI=1S/C47H75NO15/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(61-46-44(58)41(48)40-43(57)45(40)62-46)24-38-29(3)36(53)25-47(59,63-38)26-37(54)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)60-30(4)28(2)42(27)56/h5-6,8,10-18,27-38,40-46,49-54,56-59H,7,9,19-26,48H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+
• InChIKey: LTPHTYSGLPEVNA-HWEHLMELSA-N
• XLogP: 1.48
• TPSA: 282.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The IUPAC name of (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (CID 88589630) is (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.

What is the SMILES notation for (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The canonical SMILES for (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2OC3C(O)C3C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C.

What is the InChIKey of (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

The InChIKey is LTPHTYSGLPEVNA-HWEHLMELSA-N. The full InChI is InChI=1S/C47H75NO15/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(61-46-44(58)41(48)40-43(57)45(40)62-46)24-38-29(3)36(53)25-47(59,63-38)26-37(54)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)60-30(4)28(2)42(27)56/h5-6,8,10-18,27-38,40-46,49-54,56-59H,7,9,19-26,48H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+.

What are the key properties of (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?

(19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one has a molecular weight of 894.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (19E,21E,25E,27E,29E,31E)-33-[(5-amino-4,7-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is sourced from PubChem (CID 88589630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).