[(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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

C42H46N4O9S — CID 174034994

About [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 174034994) has the molecular formula C42H46N4O9S and a molecular weight of 782.92 g/mol. Its IUPAC name is [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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: 174034994
• Molecular Formula: C42H46N4O9S
• Molecular Weight: 782.92 g/mol
• Exact Mass: 782.30
• IUPAC Name: [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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: COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)CC1(C)CN2C)OCO4
• InChI: InChI=1S/C42H46N4O9S/c1-19-12-22-14-41(4)16-45(5)31(28(22)33(48)34(19)51-7)32-38-30-29(37-36(53-18-54-37)20(2)35(30)55-21(3)47)27(46(32)41)15-52-40(49)42(17-56-38)39-24(10-11-43-42)25-13-23(50-6)8-9-26(25)44-39/h8-9,12-13,27,31-32,38,43-44,48H,10-11,14-18H2,1-7H3/t27-,31-,32+,38+,41?,42+/m0/s1
• InChIKey: MIMHASIOLLHXLY-DDZUQXHPSA-N
• XLogP: 5.26
• TPSA: 144.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 174034994) is [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)CC1(C)CN2C)OCO4.

What is the InChIKey of [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 MIMHASIOLLHXLY-DDZUQXHPSA-N. The full InChI is InChI=1S/C42H46N4O9S/c1-19-12-22-14-41(4)16-45(5)31(28(22)33(48)34(19)51-7)32-38-30-29(37-36(53-18-54-37)20(2)35(30)55-21(3)47)27(46(32)41)15-52-40(49)42(17-56-38)39-24(10-11-43-42)25-13-23(50-6)8-9-26(25)44-39/h8-9,12-13,27,31-32,38,43-44,48H,10-11,14-18H2,1-7H3/t27-,31-,32+,38+,41?,42+/m0/s1.

What are the key properties of [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 782.92 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-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 174034994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).