[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C52H66N4O12 — CID 175768950

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 175768950) has the molecular formula C52H66N4O12 and a molecular weight of 939.12 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 175768950
• Molecular Formula: C52H66N4O12
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.47
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(C)c6nc5c4c3C2=O)NC(=O)/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
• InChI: InChI=1S/C52H66N4O12/c1-25(2)24-55-17-19-56(20-18-55)34-22-28(5)40-36(23-34)67-49-41(53-40)37-38-45(60)32(9)48-39(37)50(62)52(11,68-48)65-21-16-35(64-12)29(6)47(66-33(10)57)31(8)44(59)30(7)43(58)26(3)14-13-15-27(4)51(63)54-42(49)46(38)61/h13-16,21-23,25-26,29-31,35,43-44,47,58-59,61H,17-20,24H2,1-12H3,(H,54,63)/b14-13+,21-16+,27-15-/t26-,29+,30+,31+,35-,43-,44+,47+,52-/m0/s1
• InChIKey: HMAQXMGEEGHKPI-IJVUJTCLSA-N
• XLogP: 7.08
• TPSA: 210.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 175768950) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(C)c6nc5c4c3C2=O)NC(=O)/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.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is HMAQXMGEEGHKPI-IJVUJTCLSA-N. The full InChI is InChI=1S/C52H66N4O12/c1-25(2)24-55-17-19-56(20-18-55)34-22-28(5)40-36(23-34)67-49-41(53-40)37-38-45(60)32(9)48-39(37)50(62)52(11,68-48)65-21-16-35(64-12)29(6)47(66-33(10)57)31(8)44(59)30(7)43(58)26(3)14-13-15-27(4)51(63)54-42(49)46(38)61/h13-16,21-23,25-26,29-31,35,43-44,47,58-59,61H,17-20,24H2,1-12H3,(H,54,63)/b14-13+,21-16+,27-15-/t26-,29+,30+,31+,35-,43-,44+,47+,52-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 939.12 g/mol, XLogP of 7.08, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,32-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 175768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).