(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione

C45H54N4O12 — CID 136508255

About (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione (PubChem CID 136508255) has the molecular formula C45H54N4O12 and a molecular weight of 842.94 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione.

Molecular Properties

• Compound Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione
• PubChem CID: 136508255
• Molecular Formula: C45H54N4O12
• Molecular Weight: 842.94 g/mol
• Exact Mass: 842.37
• IUPAC Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCNCC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C
• InChI: InChI=1S/C45H54N4O12/c1-20-10-9-11-21(2)44(57)48-35-40(55)31-30(34-42(35)60-29-19-26(18-27(50)33(29)47-34)49-15-13-46-14-16-49)32-41(25(6)39(31)54)61-45(7,43(32)56)59-17-12-28(58-8)22(3)37(52)24(5)38(53)23(4)36(20)51/h9-12,17-20,22-24,28,36-38,46,51-54,56H,13-16H2,1-8H3,(H,48,57)/b10-9+,17-12+,21-11-/t20-,22+,23+,24-,28-,36-,37+,38+,45-/m0/s1
• InChIKey: IOJCBGFCLZFOES-JBQHZNRUSA-N
• XLogP: 3.40
• TPSA: 233.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.94
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione (CID 136508255) is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione.

What is the SMILES notation for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The canonical SMILES for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCNCC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C.

What is the InChIKey of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The InChIKey is IOJCBGFCLZFOES-JBQHZNRUSA-N. The full InChI is InChI=1S/C45H54N4O12/c1-20-10-9-11-21(2)44(57)48-35-40(55)31-30(34-42(35)60-29-19-26(18-27(50)33(29)47-34)49-15-13-46-14-16-49)32-41(25(6)39(31)54)61-45(7,43(32)56)59-17-12-28(58-8)22(3)37(52)24(5)38(53)23(4)36(20)51/h9-12,17-20,22-24,28,36-38,46,51-54,56H,13-16H2,1-8H3,(H,48,57)/b10-9+,17-12+,21-11-/t20-,22+,23+,24-,28-,36-,37+,38+,45-/m0/s1.

What are the key properties of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione has a molecular weight of 842.94 g/mol, XLogP of 3.40, 2 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione is sourced from PubChem (CID 136508255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).