[(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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

C43H59N3O12 — CID 90660369

About [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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

[(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 90660369) has the molecular formula C43H59N3O12 and a molecular weight of 809.95 g/mol. Its IUPAC name is [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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: [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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: 90660369
• Molecular Formula: C43H59N3O12
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.41
• IUPAC Name: [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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: CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)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](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C43H59N3O12/c1-21-12-11-13-22(2)42(54)44-33-28(20-46-17-15-45(9)16-18-46)37(51)30-31(38(33)52)36(50)26(6)40-32(30)41(53)43(8,58-40)56-19-14-29(55-10)23(3)39(57-27(7)47)25(5)35(49)24(4)34(21)48/h11-14,19,21,23-25,29,34-35,39,48-52H,15-18,20H2,1-10H3,(H,44,54)/b12-11?,19-14-,22-13-/t21-,23-,24+,25+,29-,34-,35-,39-,43-/m1/s1
• InChIKey: JIJQRBWJNKPMEO-UXNVTJFNSA-N
• XLogP: 4.50
• TPSA: 207.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 90660369) is [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)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](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 JIJQRBWJNKPMEO-UXNVTJFNSA-N. The full InChI is InChI=1S/C43H59N3O12/c1-21-12-11-13-22(2)42(54)44-33-28(20-46-17-15-45(9)16-18-46)37(51)30-31(38(33)52)36(50)26(6)40-32(30)41(53)43(8,58-40)56-19-14-29(55-10)23(3)39(57-27(7)47)25(5)35(49)24(4)34(21)48/h11-14,19,21,23-25,29,34-35,39,48-52H,15-18,20H2,1-10H3,(H,44,54)/b12-11?,19-14-,22-13-/t21-,23-,24+,25+,29-,34-,35-,39-,43-/m1/s1.

What are the key properties of [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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?

[(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 809.95 g/mol, XLogP of 4.50, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,9Z,11R,12R,13S,14S,15R,16S,17R,18R,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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 90660369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).