acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate

C44H57NO18 — CID 135539673

About acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate

acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate (PubChem CID 135539673) has the molecular formula C44H57NO18 and a molecular weight of 887.93 g/mol. Its IUPAC name is acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate.

Molecular Properties

• Compound Name: acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate
• PubChem CID: 135539673
• Molecular Formula: C44H57NO18
• Molecular Weight: 887.93 g/mol
• Exact Mass: 887.36
• IUPAC Name: acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate
• SMILES: CC(=O)O.COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C/C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1OC(C)=O
• InChI: InChI=1S/C42H53NO16.C2H4O2/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44;1-2(3)4/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51);1H3,(H,3,4)/b14-12+,17-13?,18-15?
• InChIKey: FIZACHYXTXGTRG-KBSUHSCDSA-N
• XLogP: 2.88
• TPSA: 302.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.93
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate?

The IUPAC name of acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate (CID 135539673) is acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate.

What is the SMILES notation for acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate?

The canonical SMILES for acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate is CC(=O)O.COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C/C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1OC(C)=O.

What is the InChIKey of acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate?

The InChIKey is FIZACHYXTXGTRG-KBSUHSCDSA-N. The full InChI is InChI=1S/C42H53NO16.C2H4O2/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44;1-2(3)4/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51);1H3,(H,3,4)/b14-12+,17-13?,18-15?;.

What are the key properties of acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate?

acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate has a molecular weight of 887.93 g/mol, XLogP of 2.88, 3 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl (9E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-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)-octaene-15-carboxylate is sourced from PubChem (CID 135539673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).