methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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

About methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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

methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 135476723) has the molecular formula C40H49NO14 and a molecular weight of 767.82 g/mol. Its IUPAC name is methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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	methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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	135476723
Molecular Formula	C40H49NO14
Molecular Weight	767.82 g/mol
Exact Mass	767.32
IUPAC Name	methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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	COC(=O)C1C(O)C(C)C(=O)C(C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O
InChI	InChI=1S/C40H49NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,30,32,37,44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+
InChIKey	QFWPUJUVXCUSSX-VWSKNAGGSA-N
XLogP	3.31
TPSA	235.45 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	2
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 135476723) is methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 COC(=O)C1C(O)C(C)C(=O)C(C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O.

What is the InChIKey of methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 QFWPUJUVXCUSSX-VWSKNAGGSA-N. The full InChI is InChI=1S/C40H49NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,30,32,37,44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+.

What are the key properties of methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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?

methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 767.82 g/mol, XLogP of 3.31, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E,9Z,20E)-2-acetyloxy-14,16,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,12,28-trioxo-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 135476723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).