(2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate

C40H51NO13 — CID 163002647

About (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate

(2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate (PubChem CID 163002647) has the molecular formula C40H51NO13 and a molecular weight of 753.84 g/mol. Its IUPAC name is (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate.

Molecular Properties

• Compound Name: (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate
• PubChem CID: 163002647
• Molecular Formula: C40H51NO13
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.34
• IUPAC Name: (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate
• SMILES: CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=CC(C)C(O)C(C)C(O)C(OC(C)=O)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2
• InChI: InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)40(50)41-29-20(5)38(53-24(9)42)26-27(35(29)49)32(46)23(8)37-28(26)36(51-15-52-37)19(4)14-18(3)31(45)22(7)34(48)39(54-25(10)43)33(47)21(6)30(16)44/h11-14,16,18,21-22,30-31,33-34,39,44-45,47-49H,15H2,1-10H3,(H,41,50)
• InChIKey: NYQMNKLUPAHHKQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate?

The IUPAC name of (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate (CID 163002647) is (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate.

What is the SMILES notation for (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate?

The canonical SMILES for (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate is CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=CC(C)C(O)C(C)C(O)C(OC(C)=O)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2.

What is the InChIKey of (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate?

The InChIKey is NYQMNKLUPAHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)40(50)41-29-20(5)38(53-24(9)42)26-27(35(29)49)32(46)23(8)37-28(26)36(51-15-52-37)19(4)14-18(3)31(45)22(7)34(48)39(54-25(10)43)33(47)21(6)30(16)44/h11-14,16,18,21-22,30-31,33-34,39,44-45,47-49H,15H2,1-10H3,(H,41,50).

What are the key properties of (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate?

(2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate has a molecular weight of 753.84 g/mol, XLogP of 4.13, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaen-15-yl) acetate is sourced from PubChem (CID 163002647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).