[(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate

C40H45N3O11S — CID 90783789

About [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate

[(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate (PubChem CID 90783789) has the molecular formula C40H45N3O11S and a molecular weight of 775.88 g/mol. Its IUPAC name is [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate
• PubChem CID: 90783789
• Molecular Formula: C40H45N3O11S
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.28
• IUPAC Name: [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate
• SMILES: COc1cc2c(cc1O)CCN(C)C21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C40H45N3O11S/c1-17-10-21-11-23-38(47)43-24-14-51-39(48)40(22-13-26(49-6)25(45)12-20(22)8-9-41(40)4)15-55-37(31(43)30(42(23)5)27(21)32(46)33(17)50-7)29-28(24)36-35(52-16-53-36)18(2)34(29)54-19(3)44/h10,12-13,23-24,30-31,37-38,45-47H,8-9,11,14-16H2,1-7H3/t23-,24-,30?,31?,37+,38-,40?/m0/s1
• InChIKey: BQTXDXIVKPFQMF-XWODTVPHSA-N
• XLogP: 3.76
• TPSA: 159.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
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,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate (CID 90783789) is [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN(C)C21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate?

The InChIKey is BQTXDXIVKPFQMF-XWODTVPHSA-N. The full InChI is InChI=1S/C40H45N3O11S/c1-17-10-21-11-23-38(47)43-24-14-51-39(48)40(22-13-26(49-6)25(45)12-20(22)8-9-41(40)4)15-55-37(31(43)30(42(23)5)27(21)32(46)33(17)50-7)29-28(24)36-35(52-16-53-36)18(2)34(29)54-19(3)44/h10,12-13,23-24,30-31,37-38,45-47H,8-9,11,14-16H2,1-7H3/t23-,24-,30?,31?,37+,38-,40?/m0/s1.

What are the key properties of [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate?

[(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate has a molecular weight of 775.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,11S,12S,14R)-5,6',12-trihydroxy-6,7'-dimethoxy-2',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-dihydroisoquinoline]-22-yl] acetate is sourced from PubChem (CID 90783789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).