[(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

C42H47N5O9S — CID 174034476

About [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

[(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (PubChem CID 174034476) has the molecular formula C42H47N5O9S and a molecular weight of 797.93 g/mol. Its IUPAC name is [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• PubChem CID: 174034476
• Molecular Formula: C42H47N5O9S
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.31
• IUPAC Name: [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• SMILES: CNC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@@H]3c4c(cc(C)c(OC)c4O)CC2(O)CN3C)OCO5)N1
• InChI: InChI=1S/C42H47N5O9S/c1-19-11-22-13-41(51)16-46(5)31(28(22)33(49)34(19)52-6)32-38-30-29(37-36(54-18-55-37)20(2)35(30)56-21(3)48)27(47(32)41)15-53-40(50)42(17-57-38)39-25(12-23(45-42)14-43-4)24-9-7-8-10-26(24)44-39/h7-11,23,27,31-32,38,43-45,49,51H,12-18H2,1-6H3/t23-,27+,31+,32-,38-,41?,42-/m1/s1
• InChIKey: LYUZPISUNMDOCY-HILDEHHJSA-N
• XLogP: 3.77
• TPSA: 167.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The IUPAC name of [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (CID 174034476) is [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The canonical SMILES for [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is CNC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@@H]3c4c(cc(C)c(OC)c4O)CC2(O)CN3C)OCO5)N1.

What is the InChIKey of [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The InChIKey is LYUZPISUNMDOCY-HILDEHHJSA-N. The full InChI is InChI=1S/C42H47N5O9S/c1-19-11-22-13-41(51)16-46(5)31(28(22)33(49)34(19)52-6)32-38-30-29(37-36(54-18-55-37)20(2)35(30)56-21(3)48)27(47(32)41)15-53-40(50)42(17-57-38)39-25(12-23(45-42)14-43-4)24-9-7-8-10-26(24)44-39/h7-11,23,27,31-32,38,43-45,49,51H,12-18H2,1-6H3/t23-,27+,31+,32-,38-,41?,42-/m1/s1.

What are the key properties of [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

[(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate has a molecular weight of 797.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is sourced from PubChem (CID 174034476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).