tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate — IUPAC name, SMILES, InChIKey & properties

About tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate

tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate (PubChem CID 70645321) has the molecular formula C43H48N4O11S and a molecular weight of 828.94 g/mol. Its IUPAC name is tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate.

Molecular Properties

Compound Name	tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate
PubChem CID	70645321
Molecular Formula	C43H48N4O11S
Molecular Weight	828.94 g/mol
Exact Mass	828.30
IUPAC Name	tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate
SMILES	COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChI	InChI=1S/C43H48N4O11S/c1-19-11-22-12-24-25(15-44)47-26-16-54-40(50)43(23-14-27(52-7)28(13-21(23)9-10-45-43)57-41(51)58-42(3,4)5)17-59-39(31-30(26)38-37(55-18-56-38)20(2)34(31)48)33(47)32(46(24)6)29(22)35(49)36(19)53-8/h11,13-14,24-26,32-33,39,45,48-49H,9-10,12,16-18H2,1-8H3/t24-,25-,26-,32?,33?,39+,43+/m0/s1
InChIKey	OWLKTPDKOZBNMN-MHUROZBKSA-N
XLogP	5.38
TPSA	181.51 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	3
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	5.38
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The IUPAC name of tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate (CID 70645321) is tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate.

What is the SMILES notation for tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The canonical SMILES for tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate is COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The InChIKey is OWLKTPDKOZBNMN-MHUROZBKSA-N. The full InChI is InChI=1S/C43H48N4O11S/c1-19-11-22-12-24-25(15-44)47-26-16-54-40(50)43(23-14-27(52-7)28(13-21(23)9-10-45-43)57-41(51)58-42(3,4)5)17-59-39(31-30(26)38-37(55-18-56-38)20(2)34(31)48)33(47)32(46(24)6)29(22)35(49)36(19)53-8/h11,13-14,24-26,32-33,39,45,48-49H,9-10,12,16-18H2,1-8H3/t24-,25-,26-,32?,33?,39+,43+/m0/s1.

What are the key properties of tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

Where does this data come from?

All data for tert-butyl [(1R,11S,12R,14R,26R)-12-cyano-5,22-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate is sourced from PubChem (CID 70645321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).