[(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

C41H43N3O10S — CID 174093361

About [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

[(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (PubChem CID 174093361) has the molecular formula C41H43N3O10S and a molecular weight of 769.87 g/mol. Its IUPAC name is [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
• PubChem CID: 174093361
• Molecular Formula: C41H43N3O10S
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.27
• IUPAC Name: [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5oc5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
• InChI: InChI=1S/C41H43N3O10S/c1-17-7-8-26-23(11-17)22-9-10-42-41(38(22)54-26)15-55-37-29-28(36-35(51-16-52-36)19(3)34(29)53-20(4)45)25(14-50-40(41)48)44-31(37)30-27-21(13-24(39(44)47)43(30)5)12-18(2)33(49-6)32(27)46/h7-8,11-12,24-25,30-31,37,39,42,46-47H,9-10,13-16H2,1-6H3/t24-,25-,30-,31+,37+,39-,41+/m0/s1
• InChIKey: GZDLFINSMIUYBL-UWZKEAIYSA-N
• XLogP: 4.75
• TPSA: 152.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The IUPAC name of [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (CID 174093361) is [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5oc5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.

What is the InChIKey of [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The InChIKey is GZDLFINSMIUYBL-UWZKEAIYSA-N. The full InChI is InChI=1S/C41H43N3O10S/c1-17-7-8-26-23(11-17)22-9-10-42-41(38(22)54-26)15-55-37-29-28(36-35(51-16-52-36)19(3)34(29)53-20(4)45)25(14-50-40(41)48)44-31(37)30-27-21(13-24(39(44)47)43(30)5)12-18(2)33(49-6)32(27)46/h7-8,11-12,24-25,30-31,37,39,42,46-47H,9-10,13-16H2,1-6H3/t24-,25-,30-,31+,37+,39-,41+/m0/s1.

What are the key properties of [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

[(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate has a molecular weight of 769.87 g/mol, XLogP of 4.75, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is sourced from PubChem (CID 174093361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).