[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

C46H62N4O12 — CID 172920779

About [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 172920779) has the molecular formula C46H62N4O12 and a molecular weight of 863.02 g/mol. Its IUPAC name is [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: 172920779
• Molecular Formula: C46H62N4O12
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.44
• IUPAC Name: [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(/C=N/N3CCN(C4CCCC4)CC3)c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/C(O)[C@H]1C)C4=O
• InChI: InChI=1S/C46H62N4O12/c1-23-12-11-13-24(2)45(59)48-36-31(22-47-50-19-17-49(18-20-50)30-14-9-10-15-30)40(56)33-34(41(36)57)39(55)28(6)43-35(33)44(58)46(8,62-43)60-21-16-32(52)25(3)42(61-29(7)51)27(5)38(54)26(4)37(23)53/h11-13,16,21-23,25-27,30,32,37-38,42,52-57H,9-10,14-15,17-20H2,1-8H3,(H,48,59)/b12-11+,21-16+,24-13-,47-22+/t23-,25+,26+,27+,32?,37-,38+,42+,46-/m0/s1
• InChIKey: WJDZXRADOPMKLM-SSAMIRNSSA-N
• XLogP: 4.99
• TPSA: 231.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 172920779) is [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(/C=N/N3CCN(C4CCCC4)CC3)c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/C(O)[C@H]1C)C4=O.

What is the InChIKey of [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 WJDZXRADOPMKLM-SSAMIRNSSA-N. The full InChI is InChI=1S/C46H62N4O12/c1-23-12-11-13-24(2)45(59)48-36-31(22-47-50-19-17-49(18-20-50)30-14-9-10-15-30)40(56)33-34(41(36)57)39(55)28(6)43-35(33)44(58)46(8,62-43)60-21-16-32(52)25(3)42(61-29(7)51)27(5)38(54)26(4)37(23)53/h11-13,16,21-23,25-27,30,32,37-38,42,52-57H,9-10,14-15,17-20H2,1-8H3,(H,48,59)/b12-11+,21-16+,24-13-,47-22+/t23-,25+,26+,27+,32?,37-,38+,42+,46-/m0/s1.

What are the key properties of [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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?

[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 863.02 g/mol, XLogP of 4.99, 4 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 172920779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).