[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

C43H56N4O11S — CID 14589480

About [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate (PubChem CID 14589480) has the molecular formula C43H56N4O11S and a molecular weight of 837.00 g/mol. Its IUPAC name is [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
• PubChem CID: 14589480
• Molecular Formula: C43H56N4O11S
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.37
• IUPAC Name: [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(C)CC6)nc5c4c3C2=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/C43H56N4O11S/c1-20-12-11-13-21(2)41(54)44-32-36(52)29-28(31-39(32)59-42(45-31)47-17-15-46(9)16-18-47)30-38(25(6)35(29)51)58-43(8,40(30)53)56-19-14-27(55-10)22(3)37(57-26(7)48)24(5)34(50)23(4)33(20)49/h11-14,19-20,22-24,27,33-34,37,49-52H,15-18H2,1-10H3,(H,44,54)/b12-11+,19-14+,21-13-
• InChIKey: KENWGUUEDKQWPN-IFMBJELPSA-N
• XLogP: 5.41
• TPSA: 200.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The IUPAC name of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate (CID 14589480) is [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate.

What is the SMILES notation for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The canonical SMILES for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(C)CC6)nc5c4c3C2=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 [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The InChIKey is KENWGUUEDKQWPN-IFMBJELPSA-N. The full InChI is InChI=1S/C43H56N4O11S/c1-20-12-11-13-21(2)41(54)44-32-36(52)29-28(31-39(32)59-42(45-31)47-17-15-46(9)16-18-47)30-38(25(6)35(29)51)58-43(8,40(30)53)56-19-14-27(55-10)22(3)37(57-26(7)48)24(5)34(50)23(4)33(20)49/h11-14,19-20,22-24,27,33-34,37,49-52H,15-18H2,1-10H3,(H,44,54)/b12-11+,19-14+,21-13-.

What are the key properties of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate has a molecular weight of 837.00 g/mol, XLogP of 5.41, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate is sourced from PubChem (CID 14589480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).