[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C54H76N4O12 — CID 135856844

About [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 135856844) has the molecular formula C54H76N4O12 and a molecular weight of 973.22 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 135856844
• Molecular Formula: C54H76N4O12
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.55
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C3CCCCC3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)C)[C@@H](C)[C@@H](OC(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C54H76N4O12/c1-29(2)67-48-31(5)18-17-19-32(6)53(64)56-44-39(28-55-58-25-23-57(24-26-58)38-20-15-14-16-21-38)46(61)41-42(47(44)62)45(60)34(8)51-43(41)52(63)54(12,70-51)66-27-22-40(65-13)33(7)49(69-37(11)59)36(10)50(35(48)9)68-30(3)4/h17-19,22,27-31,33,35-36,38,40,48-50,60H,14-16,20-21,23-26H2,1-13H3,(H,56,64)/b18-17+,27-22+,32-19-,55-28+/t31-,33+,35+,36-,40-,48-,49+,50+,54-/m0/s1
• InChIKey: RBVUNAIMMFKTDQ-ORHJMEIHSA-N
• XLogP: 7.80
• TPSA: 191.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 135856844) is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C3CCCCC3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(C)C)[C@@H](C)[C@@H](OC(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is RBVUNAIMMFKTDQ-ORHJMEIHSA-N. The full InChI is InChI=1S/C54H76N4O12/c1-29(2)67-48-31(5)18-17-19-32(6)53(64)56-44-39(28-55-58-25-23-57(24-26-58)38-20-15-14-16-21-38)46(61)41-42(47(44)62)45(60)34(8)51-43(41)52(63)54(12,70-51)66-27-22-40(65-13)33(7)49(69-37(11)59)36(10)50(35(48)9)68-30(3)4/h17-19,22,27-31,33,35-36,38,40,48-50,60H,14-16,20-21,23-26H2,1-13H3,(H,56,64)/b18-17+,27-22+,32-19-,55-28+/t31-,33+,35+,36-,40-,48-,49+,50+,54-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 973.22 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]-2-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-15,17-di(propan-2-yloxy)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 135856844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).