[(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate

C41H44N4O10S — CID 174093823

About [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate

[(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate (PubChem CID 174093823) has the molecular formula C41H44N4O10S and a molecular weight of 784.89 g/mol. Its IUPAC name is [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
• PubChem CID: 174093823
• Molecular Formula: C41H44N4O10S
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.28
• IUPAC Name: [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(O)(C2)CN1C
• InChI: InChI=1S/C41H44N4O10S/c1-18-10-21-12-40(49)15-44(4)30(27(21)32(47)33(18)50-5)31-37-29-28(36-35(52-17-53-36)19(2)34(29)54-20(3)46)25(45(31)40)14-51-39(48)41(16-56-37)38-24(11-22(13-42)43-41)23-8-6-7-9-26(23)55-38/h6-10,22,25,30-31,37,43,47,49H,11-17,42H2,1-5H3/t22-,25-,30-,31+,37+,40?,41+/m0/s1
• InChIKey: GTUFXDOGZMVJDP-FKBZZWBMSA-N
• XLogP: 3.77
• TPSA: 178.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The IUPAC name of [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate (CID 174093823) is [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The canonical SMILES for [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)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,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The InChIKey is GTUFXDOGZMVJDP-FKBZZWBMSA-N. The full InChI is InChI=1S/C41H44N4O10S/c1-18-10-21-12-40(49)15-44(4)30(27(21)32(47)33(18)50-5)31-37-29-28(36-35(52-17-53-36)19(2)34(29)54-20(3)46)25(45(31)40)14-51-39(48)41(16-56-37)38-24(11-22(13-42)43-41)23-8-6-7-9-26(23)55-38/h6-10,22,25,30-31,37,43,47,49H,11-17,42H2,1-5H3/t22-,25-,30-,31+,37+,40?,41+/m0/s1.

What are the key properties of [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

[(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate has a molecular weight of 784.89 g/mol, XLogP of 3.77, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate is sourced from PubChem (CID 174093823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).