(7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione

C48H66N4O11 — CID 146633102

About (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione

(7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione (PubChem CID 146633102) has the molecular formula C48H66N4O11 and a molecular weight of 875.07 g/mol. Its IUPAC name is (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione.

Molecular Properties

• Compound Name: (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
• PubChem CID: 146633102
• Molecular Formula: C48H66N4O11
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.47
• IUPAC Name: (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=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](CC(C)=O)[C@@H]1C
• InChI: InChI=1S/C48H66N4O11/c1-25-13-12-14-26(2)47(60)50-39-34(24-49-52-20-18-51(19-21-52)32-15-10-11-16-32)43(57)36-37(44(39)58)42(56)31(7)45-38(36)46(59)48(8,63-45)62-22-17-35(61-9)28(4)33(23-27(3)53)29(5)41(55)30(6)40(25)54/h12-14,17,22,24-25,28-30,32-33,35,40-41,54-58H,10-11,15-16,18-21,23H2,1-9H3,(H,50,60)/b13-12+,22-17+,26-14-,49-24+/t25-,28-,29-,30+,33+,35-,40-,41-,48-/m0/s1
• InChIKey: RIFXXODDOWHKSF-WUNRULIOSA-N
• XLogP: 6.31
• TPSA: 210.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione (CID 146633102) is (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione.

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

The canonical SMILES for (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=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](CC(C)=O)[C@@H]1C.

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

The InChIKey is RIFXXODDOWHKSF-WUNRULIOSA-N. The full InChI is InChI=1S/C48H66N4O11/c1-25-13-12-14-26(2)47(60)50-39-34(24-49-52-20-18-51(19-21-52)32-15-10-11-16-32)43(57)36-37(44(39)58)42(56)31(7)45-38(36)46(59)48(8,63-45)62-22-17-35(61-9)28(4)33(23-27(3)53)29(5)41(55)30(6)40(25)54/h12-14,17,22,24-25,28-30,32-33,35,40-41,54-58H,10-11,15-16,18-21,23H2,1-9H3,(H,50,60)/b13-12+,22-17+,26-14-,49-24+/t25-,28-,29-,30+,33+,35-,40-,41-,48-/m0/s1.

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

(7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione has a molecular weight of 875.07 g/mol, XLogP of 6.31, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11R,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-(2-oxopropyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione is sourced from PubChem (CID 146633102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).