[(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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

C44H50N4O10S — CID 174034458

About [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 174034458) has the molecular formula C44H50N4O10S and a molecular weight of 826.97 g/mol. Its IUPAC name is [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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: 174034458
• Molecular Formula: C44H50N4O10S
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.32
• IUPAC Name: [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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: COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NC(COC(C)C)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(O)(C2)CN1C
• InChI: InChI=1S/C44H50N4O10S/c1-20(2)54-15-25-13-27-26-10-8-9-11-28(26)45-41(27)44(46-25)18-59-40-32-31(39-38(56-19-57-39)22(4)37(32)58-23(5)49)29(16-55-42(44)51)48-34(40)33-30-24(14-43(48,52)17-47(33)6)12-21(3)36(53-7)35(30)50/h8-12,20,25,29,33-34,40,45-46,50,52H,13-19H2,1-7H3/t25?,29-,33-,34+,40+,43?,44+/m0/s1
• InChIKey: JQLTUMODSOBRNY-XNAZJLSKSA-N
• XLogP: 4.98
• TPSA: 164.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	4.98
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,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 174034458) is [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NC(COC(C)C)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(O)(C2)CN1C.

What is the InChIKey of [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 JQLTUMODSOBRNY-XNAZJLSKSA-N. The full InChI is InChI=1S/C44H50N4O10S/c1-20(2)54-15-25-13-27-26-10-8-9-11-28(26)45-41(27)44(46-25)18-59-40-32-31(39-38(56-19-57-39)22(4)37(32)58-23(5)49)29(16-55-42(44)51)48-34(40)33-30-24(14-43(48,52)17-47(33)6)12-21(3)36(53-7)35(30)50/h8-12,20,25,29,33-34,40,45-46,50,52H,13-19H2,1-7H3/t25?,29-,33-,34+,40+,43?,44+/m0/s1.

What are the key properties of [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 826.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-3'-(propan-2-yloxymethyl)spiro[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 174034458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).