[(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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

C56H73N3O12 — CID 177440468

About [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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

[(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 177440468) has the molecular formula C56H73N3O12 and a molecular weight of 980.21 g/mol. Its IUPAC name is [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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: [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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: 177440468
• Molecular Formula: C56H73N3O12
• Molecular Weight: 980.21 g/mol
• Exact Mass: 979.52
• IUPAC Name: [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c(O)c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c5nc(oc54)/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)c3C2=O
• InChI: InChI=1S/C56H73N3O12/c1-28-25-31(4)38(32(5)26-28)27-58-20-22-59(23-21-58)44-43-51-41-40(47(44)63)42-50(36(9)49(41)70-54(65)55(11,12)13)71-56(14,52(42)64)67-24-19-39(66-15)33(6)48(68-37(10)60)35(8)46(62)34(7)45(61)29(2)17-16-18-30(3)53(57-43)69-51/h16-19,24-26,29,33-35,39,45-46,48,61-63H,20-23,27H2,1-15H3/b17-16-,24-19-,30-18-/t29-,33+,34+,35+,39-,45-,46+,48+,56-/m0/s1
• InChIKey: QFULYWYYYANMNL-XSJOSMAXSA-N
• XLogP: 9.20
• TPSA: 190.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.21
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 177440468) is [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c(O)c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c5nc(oc54)/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)c3C2=O.

What is the InChIKey of [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 QFULYWYYYANMNL-XSJOSMAXSA-N. The full InChI is InChI=1S/C56H73N3O12/c1-28-25-31(4)38(32(5)26-28)27-58-20-22-59(23-21-58)44-43-51-41-40(47(44)63)42-50(36(9)49(41)70-54(65)55(11,12)13)71-56(14,52(42)64)67-24-19-39(66-15)33(6)48(68-37(10)60)35(8)46(62)34(7)45(61)29(2)17-16-18-30(3)53(57-43)69-51/h16-19,24-26,29,33-35,39,45-46,48,61-63H,20-23,27H2,1-15H3/b17-16-,24-19-,30-18-/t29-,33+,34+,35+,39-,45-,46+,48+,56-/m0/s1.

What are the key properties of [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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?

[(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 980.21 g/mol, XLogP of 9.20, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-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 177440468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).