[(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate

C39H49NO14 — CID 71712143

About [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate

[(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate (PubChem CID 71712143) has the molecular formula C39H49NO14 and a molecular weight of 755.81 g/mol. Its IUPAC name is [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate.

Molecular Properties

• Compound Name: [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate
• PubChem CID: 71712143
• Molecular Formula: C39H49NO14
• Molecular Weight: 755.81 g/mol
• Exact Mass: 755.32
• IUPAC Name: [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate
• SMILES: COC1=C(C)C(=O)c2c(O)c3c(C)c(OC(C)=O)c2C1C(=O)/C(C)=C/C(C)(O)C(O)C(C)C(O)C1C(=O)OC(C(C)C1O)C(C)(O)/C=C\C=C(/C)C(=O)N3
• InChI: InChI=1S/C39H49NO14/c1-15-12-11-13-38(8,50)35-20(6)30(45)25(37(49)54-35)29(44)19(5)34(47)39(9,51)14-16(2)27(42)24-22-23(28(43)18(4)32(24)52-10)31(46)26(40-36(15)48)17(3)33(22)53-21(7)41/h11-14,19-20,24-25,29-30,34-35,44-47,50-51H,1-10H3,(H,40,48)/b13-11-,15-12+,16-14+
• InChIKey: IQVMMXDCZBNDDA-LMQMORCNSA-N
• XLogP: 2.19
• TPSA: 246.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.81
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate?

The IUPAC name of [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate (CID 71712143) is [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate.

What is the SMILES notation for [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate?

The canonical SMILES for [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate is COC1=C(C)C(=O)c2c(O)c3c(C)c(OC(C)=O)c2C1C(=O)/C(C)=C/C(C)(O)C(O)C(C)C(O)C1C(=O)OC(C(C)C1O)C(C)(O)/C=C\C=C(/C)C(=O)N3.

What is the InChIKey of [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate?

The InChIKey is IQVMMXDCZBNDDA-LMQMORCNSA-N. The full InChI is InChI=1S/C39H49NO14/c1-15-12-11-13-38(8,50)35-20(6)30(45)25(37(49)54-35)29(44)19(5)34(47)39(9,51)14-16(2)27(42)24-22-23(28(43)18(4)32(24)52-10)31(46)26(40-36(15)48)17(3)33(22)53-21(7)41/h11-14,19-20,24-25,29-30,34-35,44-47,50-51H,1-10H3,(H,40,48)/b13-11-,15-12+,16-14+.

What are the key properties of [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate?

[(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate has a molecular weight of 755.81 g/mol, XLogP of 2.19, 2 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5E,19E)-2,21,22,24,29,30-hexahydroxy-16-methoxy-2,6,10,15,19,21,23,28-octamethyl-7,14,18,26-tetraoxo-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,11,13(30),15,19-heptaen-11-yl] acetate is sourced from PubChem (CID 71712143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).