[(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate

C44H49N5O8S — CID 174034529

About [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate

[(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate (PubChem CID 174034529) has the molecular formula C44H49N5O8S and a molecular weight of 807.97 g/mol. Its IUPAC name is [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate
• PubChem CID: 174034529
• Molecular Formula: C44H49N5O8S
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.33
• IUPAC Name: [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate
• SMILES: CCN1CC2(C)Cc3cc(C)c(OC)c(O)c3C1[C@@H]1[C@@H]3SC[C@]4(N[C@H](CN)Cc5c4[nH]c4ccccc54)C(=O)OC34C[C@@H](c3c5c(c(C)c(OC(C)=O)c34)OCO5)N12
• InChI: InChI=1S/C44H49N5O8S/c1-7-48-17-42(5)14-23-12-20(2)35(53-6)34(51)29(23)32(48)33-40-44(15-28(49(33)42)30-31(44)36(56-22(4)50)21(3)37-38(30)55-19-54-37)57-41(52)43(18-58-40)39-26(13-24(16-45)47-43)25-10-8-9-11-27(25)46-39/h8-12,24,28,32-33,40,46-47,51H,7,13-19,45H2,1-6H3/t24-,28-,32?,33+,40-,42?,43+,44?/m0/s1
• InChIKey: UASWDTNSCCKHEH-RCKQAKQISA-N
• XLogP: 4.90
• TPSA: 160.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
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,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate?

The IUPAC name of [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate (CID 174034529) is [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate.

What is the SMILES notation for [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate?

The canonical SMILES for [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate is CCN1CC2(C)Cc3cc(C)c(OC)c(O)c3C1[C@@H]1[C@@H]3SC[C@]4(N[C@H](CN)Cc5c4[nH]c4ccccc54)C(=O)OC34C[C@@H](c3c5c(c(C)c(OC(C)=O)c34)OCO5)N12.

What is the InChIKey of [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate?

The InChIKey is UASWDTNSCCKHEH-RCKQAKQISA-N. The full InChI is InChI=1S/C44H49N5O8S/c1-7-48-17-42(5)14-23-12-20(2)35(53-6)34(51)29(23)32(48)33-40-44(15-28(49(33)42)30-31(44)36(56-22(4)50)21(3)37-38(30)55-19-54-37)57-41(52)43(18-58-40)39-26(13-24(16-45)47-43)25-10-8-9-11-27(25)46-39/h8-12,24,28,32-33,40,46-47,51H,7,13-19,45H2,1-6H3/t24-,28-,32?,33+,40-,42?,43+,44?/m0/s1.

What are the key properties of [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate?

[(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate has a molecular weight of 807.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,3'S,19'S,20'R)-3-(aminomethyl)-30'-ethyl-23'-hydroxy-24'-methoxy-1',10',25'-trimethyl-15'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,16'-6,8,14-trioxa-18-thia-2,30-diazaoctacyclo[19.7.2.13,13.02,20.04,12.05,9.013,19.022,27]hentriaconta-4,9,11,22(27),23,25-hexaene]-11'-yl] acetate is sourced from PubChem (CID 174034529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).