[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate

C42H46ClN3O12S — CID 10212982

About [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate

[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate (PubChem CID 10212982) has the molecular formula C42H46ClN3O12S and a molecular weight of 852.36 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate
• PubChem CID: 10212982
• Molecular Formula: C42H46ClN3O12S
• Molecular Weight: 852.36 g/mol
• Exact Mass: 851.25
• IUPAC Name: [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate
• SMILES: COc1cc2c(cc1OC(=O)CCCl)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)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C42H46ClN3O12S/c1-18-11-22-12-24-40(50)46-25-15-54-41(51)42(23-14-26(52-5)27(58-28(48)7-9-43)13-21(23)8-10-44-42)16-59-39(33(46)32(45(24)4)29(22)34(49)35(18)53-6)31-30(25)38-37(55-17-56-38)19(2)36(31)57-20(3)47/h11,13-14,24-25,32-33,39-40,44,49-50H,7-10,12,15-17H2,1-6H3/t24-,25-,32+,33?,39+,40-,42+/m0/s1
• InChIKey: DFCALMDUOAIUKX-CWHMFUAQSA-N
• XLogP: 4.24
• TPSA: 174.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.36
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate?

The IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate (CID 10212982) is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate.

What is the SMILES notation for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate?

The canonical SMILES for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate is COc1cc2c(cc1OC(=O)CCCl)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)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate?

The InChIKey is DFCALMDUOAIUKX-CWHMFUAQSA-N. The full InChI is InChI=1S/C42H46ClN3O12S/c1-18-11-22-12-24-40(50)46-25-15-54-41(51)42(23-14-26(52-5)27(58-28(48)7-9-43)13-21(23)8-10-44-42)16-59-39(33(46)32(45(24)4)29(22)34(49)35(18)53-6)31-30(25)38-37(55-17-56-38)19(2)36(31)57-20(3)47/h11,13-14,24-25,32-33,39-40,44,49-50H,7-10,12,15-17H2,1-6H3/t24-,25-,32+,33?,39+,40-,42+/m0/s1.

What are the key properties of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate?

[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate has a molecular weight of 852.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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]-6'-yl] 3-chloropropanoate is sourced from PubChem (CID 10212982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).