[(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate

C43H44N4O11S — CID 163612374

About [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate

[(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate (PubChem CID 163612374) has the molecular formula C43H44N4O11S and a molecular weight of 824.91 g/mol. Its IUPAC name is [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate.

Molecular Properties

• Compound Name: [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate
• PubChem CID: 163612374
• Molecular Formula: C43H44N4O11S
• Molecular Weight: 824.91 g/mol
• Exact Mass: 824.27
• IUPAC Name: [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)C[C@H](CO)N[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)[C@@]3(C)C5C(N23)[C@@]51O)OCO4
• InChI: InChI=1S/C43H44N4O11S/c1-16-9-23-26(31(50)32(16)54-6)29-30-36-28-27(35-34(56-15-57-35)17(2)33(28)58-18(3)49)25(46(30)43(52)37-39(43)47(29)41(23,37)4)13-55-40(51)42(14-59-36)38-22(10-19(12-48)45-42)21-11-20(53-5)7-8-24(21)44-38/h7-9,11,19,25,29-30,36-37,39,44-45,48,50,52H,10,12-15H2,1-6H3/t19-,25+,29-,30?,36-,37?,39?,41+,42-,43+/m1/s1
• InChIKey: HHAVGIQSYCBDPI-QPDBADAFSA-N
• XLogP: 3.61
• TPSA: 184.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.91
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate?

The IUPAC name of [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate (CID 163612374) is [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate.

What is the SMILES notation for [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate?

The canonical SMILES for [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate is COc1ccc2[nH]c3c(c2c1)C[C@H](CO)N[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)[C@@]3(C)C5C(N23)[C@@]51O)OCO4.

What is the InChIKey of [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate?

The InChIKey is HHAVGIQSYCBDPI-QPDBADAFSA-N. The full InChI is InChI=1S/C43H44N4O11S/c1-16-9-23-26(31(50)32(16)54-6)29-30-36-28-27(35-34(56-15-57-35)17(2)33(28)58-18(3)49)25(46(30)43(52)37-39(43)47(29)41(23,37)4)13-55-40(51)42(14-59-36)38-22(10-19(12-48)45-42)21-11-20(53-5)7-8-24(21)44-38/h7-9,11,19,25,29-30,36-37,39,44-45,48,50,52H,10,12-15H2,1-6H3/t19-,25+,29-,30?,36-,37?,39?,41+,42-,43+/m1/s1.

What are the key properties of [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate?

[(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate has a molecular weight of 824.91 g/mol, XLogP of 3.61, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate is sourced from PubChem (CID 163612374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).