[(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

C43H48N6O8S — CID 174034519

About [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (PubChem CID 174034519) has the molecular formula C43H48N6O8S and a molecular weight of 808.96 g/mol. Its IUPAC name is [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• PubChem CID: 174034519
• Molecular Formula: C43H48N6O8S
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.33
• IUPAC Name: [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H](N(C)C)[C@@H]1[C@@H]3SC[C@]4(N[C@@H](CN)Cc5c4[nH]c4ccccc54)C(=O)OC[C@@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N1[C@@H](CC#N)C2
• InChI: InChI=1S/C43H48N6O8S/c1-20-13-23-14-25(11-12-44)49-29-17-54-42(52)43(41-27(15-24(16-45)47-43)26-9-7-8-10-28(26)46-41)18-58-40(34(49)33(48(4)5)30(23)35(51)36(20)53-6)32-31(29)39-38(55-19-56-39)21(2)37(32)57-22(3)50/h7-10,13,24-25,29,33-34,40,46-47,51H,11,14-19,45H2,1-6H3/t24-,25+,29+,33+,34-,40-,43-/m1/s1
• InChIKey: MHCSEAWHSWRAGE-XJLZQAQJSA-N
• XLogP: 4.72
• TPSA: 184.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (CID 174034519) is [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is COc1c(C)cc2c(c1O)[C@H](N(C)C)[C@@H]1[C@@H]3SC[C@]4(N[C@@H](CN)Cc5c4[nH]c4ccccc54)C(=O)OC[C@@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N1[C@@H](CC#N)C2.

What is the InChIKey of [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 MHCSEAWHSWRAGE-XJLZQAQJSA-N. The full InChI is InChI=1S/C43H48N6O8S/c1-20-13-23-14-25(11-12-44)49-29-17-54-42(52)43(41-27(15-24(16-45)47-43)26-9-7-8-10-28(26)46-41)18-58-40(34(49)33(48(4)5)30(23)35(51)36(20)53-6)32-31(29)39-38(55-19-56-39)21(2)37(32)57-22(3)50/h7-10,13,24-25,29,33-34,40,46-47,51H,11,14-19,45H2,1-6H3/t24-,25+,29+,33+,34-,40-,43-/m1/s1.

What are the key properties of [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 808.96 g/mol, XLogP of 4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,3'R,11R,13R,25R)-3'-(aminomethyl)-11-(cyanomethyl)-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 174034519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).