[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C42H46N4O10S — CID 58658977

About [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 58658977) has the molecular formula C42H46N4O10S and a molecular weight of 798.91 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 58658977
• Molecular Formula: C42H46N4O10S
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.29
• IUPAC Name: [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COCC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C42H46N4O10S/c1-18-11-21-12-26-41(50)46-27-14-53-15-28(48)42(40-23(9-10-43-42)24-13-22(51-5)7-8-25(24)44-40)16-57-39(33(46)32(45(26)4)29(21)34(49)35(18)52-6)31-30(27)38-37(54-17-55-38)19(2)36(31)56-20(3)47/h7-8,11,13,26-27,32-33,39,41,43-44,49-50H,9-10,12,14-17H2,1-6H3/t26-,27+,32+,33?,39+,41-,42-/m0/s1
• InChIKey: HWZUPPILHPFTLU-PXUURNGISA-N
• XLogP: 4.23
• TPSA: 164.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	4.23
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,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 58658977) is [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COCC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is HWZUPPILHPFTLU-PXUURNGISA-N. The full InChI is InChI=1S/C42H46N4O10S/c1-18-11-21-12-26-41(50)46-27-14-53-15-28(48)42(40-23(9-10-43-42)24-13-22(51-5)7-8-25(24)44-40)16-57-39(33(46)32(45(26)4)29(21)34(49)35(18)52-6)31-30(27)38-37(54-17-55-38)19(2)36(31)56-20(3)47/h7-8,11,13,26-27,32-33,39,41,43-44,49-50H,9-10,12,14-17H2,1-6H3/t26-,27+,32+,33?,39+,41-,42-/m0/s1.

What are the key properties of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 798.91 g/mol, XLogP of 4.23, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 58658977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).