[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

C56H70N6O13 — CID 137347987

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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 137347987) has the molecular formula C56H70N6O13 and a molecular weight of 1035.20 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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: 137347987
• Molecular Formula: C56H70N6O13
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.50
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)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/C56H70N6O13/c1-31-14-12-15-32(2)55(69)59-46-50(67)42-41(45-53(46)74-40-17-13-16-39(44(40)58-45)71-28-11-10-20-60-22-24-61(25-23-60)26-27-62-21-19-57-30-62)43-52(36(6)49(42)66)75-56(8,54(43)68)72-29-18-38(70-9)33(3)51(73-37(7)63)35(5)48(65)34(4)47(31)64/h12-19,21,29-31,33-35,38,47-48,51,64-65,67H,10-11,20,22-28H2,1-9H3,(H,59,69)/b14-12+,29-18+,32-15+/t31-,33+,34+,35+,38-,47-,48+,51+,56-/m0/s1
• InChIKey: ITWWGZHAOACFCG-OOGPNPBMSA-N
• XLogP: 6.67
• TPSA: 237.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.20
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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 137347987) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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 ITWWGZHAOACFCG-OOGPNPBMSA-N. The full InChI is InChI=1S/C56H70N6O13/c1-31-14-12-15-32(2)55(69)59-46-50(67)42-41(45-53(46)74-40-17-13-16-39(44(40)58-45)71-28-11-10-20-60-22-24-61(25-23-60)26-27-62-21-19-57-30-62)43-52(36(6)49(42)66)75-56(8,54(43)68)72-29-18-38(70-9)33(3)51(73-37(7)63)35(5)48(65)34(4)47(31)64/h12-19,21,29-31,33-35,38,47-48,51,64-65,67H,10-11,20,22-28H2,1-9H3,(H,59,69)/b14-12+,29-18+,32-15+/t31-,33+,34+,35+,38-,47-,48+,51+,56-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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 1035.20 g/mol, XLogP of 6.67, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,37-trihydroxy-32-[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]butoxy]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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 137347987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).