[(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C48H66N4O12 — CID 135484973

About [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 135484973) has the molecular formula C48H66N4O12 and a molecular weight of 891.07 g/mol. Its IUPAC name is [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 135484973
• Molecular Formula: C48H66N4O12
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.47
• IUPAC Name: [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N6CCCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C48H66N4O12/c1-25-14-13-15-26(2)47(60)50-38-33(24-49-52-21-16-32(17-22-52)51-19-11-10-12-20-51)42(57)35-36(43(38)58)41(56)30(6)45-37(35)46(59)48(8,64-45)62-23-18-34(61-9)27(3)44(63-31(7)53)29(5)40(55)28(4)39(25)54/h13-15,18,23-25,27-29,32,34,39-40,44,54-58H,10-12,16-17,19-22H2,1-9H3,(H,50,60)/b14-13-,23-18-,26-15-,49-24+
• InChIKey: WIPNAKPBGHAGAX-VELWSRDDSA-N
• XLogP: 6.04
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 135484973) is [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N6CCCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is WIPNAKPBGHAGAX-VELWSRDDSA-N. The full InChI is InChI=1S/C48H66N4O12/c1-25-14-13-15-26(2)47(60)50-38-33(24-49-52-21-16-32(17-22-52)51-19-11-10-12-20-51)42(57)35-36(43(38)58)41(56)30(6)45-37(35)46(59)48(8,64-45)62-23-18-34(61-9)27(3)44(63-31(7)53)29(5)40(55)28(4)39(25)54/h13-15,18,23-25,27-29,32,34,39-40,44,54-58H,10-12,16-17,19-22H2,1-9H3,(H,50,60)/b14-13-,23-18-,26-15-,49-24+.

What are the key properties of [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 891.07 g/mol, XLogP of 6.04, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 135484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).