[(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate

C41H45N3O12S — CID 59384140

About [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate

[(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate (PubChem CID 59384140) has the molecular formula C41H45N3O12S and a molecular weight of 803.89 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate
• PubChem CID: 59384140
• Molecular Formula: C41H45N3O12S
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.27
• IUPAC Name: [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate
• SMILES: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(C)=O)C[C@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C41H45N3O12S/c1-17-10-22-11-24-39(48)44-25-14-52-40(49)41(23-13-27(50-6)26(47)12-21(23)8-9-42-41)15-57-38(30-29(25)36-35(53-16-54-36)18(2)34(30)55-19(3)45)32(44)31(43(24)5)28(22)37(33(17)51-7)56-20(4)46/h10,12-13,24-25,31-32,38-39,42,47-48H,8-9,11,14-16H2,1-7H3/t24-,25-,31+,32?,38-,39+,41-/m1/s1
• InChIKey: CADZRFKBORIRDR-NTJAUYJPSA-N
• XLogP: 3.63
• TPSA: 174.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate (CID 59384140) is [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(C)=O)C[C@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate?

The InChIKey is CADZRFKBORIRDR-NTJAUYJPSA-N. The full InChI is InChI=1S/C41H45N3O12S/c1-17-10-22-11-24-39(48)44-25-14-52-40(49)41(23-13-27(50-6)26(47)12-21(23)8-9-42-41)15-57-38(30-29(25)36-35(53-16-54-36)18(2)34(30)55-19(3)45)32(44)31(43(24)5)28(22)37(33(17)51-7)56-20(4)46/h10,12-13,24-25,31-32,38-39,42,47-48H,8-9,11,14-16H2,1-7H3/t24-,25-,31+,32?,38-,39+,41-/m1/s1.

What are the key properties of [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate?

[(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate has a molecular weight of 803.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 59384140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).