[(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate

C39H43N3O12S — CID 91563208

About [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate

[(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate (PubChem CID 91563208) has the molecular formula C39H43N3O12S and a molecular weight of 777.85 g/mol. Its IUPAC name is [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate
• PubChem CID: 91563208
• Molecular Formula: C39H43N3O12S
• Molecular Weight: 777.85 g/mol
• Exact Mass: 777.26
• IUPAC Name: [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate
• SMILES: COc1cc2c(cc1O)CCN[C@]21CS(=O)[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C39H43N3O12S/c1-16-9-20-10-22-37(46)42-23-13-51-38(47)39(21-12-25(49-5)24(44)11-19(21)7-8-40-39)14-55(48)36(30(42)29(41(22)4)26(20)31(45)32(16)50-6)28-27(23)35-34(52-15-53-35)17(2)33(28)54-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29-,30?,36+,37-,39+,55?/m0/s1
• InChIKey: UXTFBUVODQNPJE-ZZUCWAIASA-N
• XLogP: 2.43
• TPSA: 185.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.85
LogP ≤ 5	2.43
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,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate (CID 91563208) is [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN[C@]21CS(=O)[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate?

The InChIKey is UXTFBUVODQNPJE-ZZUCWAIASA-N. The full InChI is InChI=1S/C39H43N3O12S/c1-16-9-20-10-22-37(46)42-23-13-51-38(47)39(21-12-25(49-5)24(44)11-19(21)7-8-40-39)14-55(48)36(30(42)29(41(22)4)26(20)31(45)32(16)50-6)28-27(23)35-34(52-15-53-35)17(2)33(28)54-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29-,30?,36+,37-,39+,55?/m0/s1.

What are the key properties of [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate?

[(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate has a molecular weight of 777.85 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-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-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 91563208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).