[(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate

C57H77N3O12 — CID 153274044

About [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate

[(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate (PubChem CID 153274044) has the molecular formula C57H77N3O12 and a molecular weight of 996.25 g/mol. Its IUPAC name is [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 153274044
• Molecular Formula: C57H77N3O12
• Molecular Weight: 996.25 g/mol
• Exact Mass: 995.55
• IUPAC Name: [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate
• SMILES: COc1c(N2CCN(Cc3c(C)cc(C)cc3C)CC2)c2nc3oc2c2c(OC(=O)C(C)(C)C)c(C)c4c(c12)C(O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C3C)O4
• InChI: InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3/b18-17+,25-20+,31-19?
• InChIKey: CGBMSJVNJLFYAU-SENQROKSSA-N
• XLogP: 9.36
• TPSA: 182.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.25
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate (CID 153274044) is [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate is COc1c(N2CCN(Cc3c(C)cc(C)cc3C)CC2)c2nc3oc2c2c(OC(=O)C(C)(C)C)c(C)c4c(c12)C(O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C3C)O4.

What is the InChIKey of [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate?

The InChIKey is CGBMSJVNJLFYAU-SENQROKSSA-N. The full InChI is InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3/b18-17+,25-20+,31-19?.

What are the key properties of [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate?

[(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate has a molecular weight of 996.25 g/mol, XLogP of 9.36, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 153274044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).