[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate

C39H49NO13 — CID 165157587

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate (PubChem CID 165157587) has the molecular formula C39H49NO13 and a molecular weight of 739.81 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate
• PubChem CID: 165157587
• Molecular Formula: C39H49NO13
• Molecular Weight: 739.81 g/mol
• Exact Mass: 739.32
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C39H49NO13/c1-17-12-10-11-13-18(2)38(49)40-29-24(16-41)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-15-14-25(50-9)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43/h10-11,13-17,19-21,25,30-31,35,43-47H,12H2,1-9H3,(H,40,49)/b11-10+,15-14+,18-13-/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1
• InChIKey: LECSELBDANOMFN-YBSWRPBPSA-N
• XLogP: 4.96
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.81
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate (CID 165157587) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The InChIKey is LECSELBDANOMFN-YBSWRPBPSA-N. The full InChI is InChI=1S/C39H49NO13/c1-17-12-10-11-13-18(2)38(49)40-29-24(16-41)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-15-14-25(50-9)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43/h10-11,13-17,19-21,25,30-31,35,43-47H,12H2,1-9H3,(H,40,49)/b11-10+,15-14+,18-13-/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate has a molecular weight of 739.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20E,22Z)-27-formyl-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate is sourced from PubChem (CID 165157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).