tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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

C48H59N3O13S — CID 59438101

About tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 59438101) has the molecular formula C48H59N3O13S and a molecular weight of 918.07 g/mol. Its IUPAC name is tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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: 59438101
• Molecular Formula: C48H59N3O13S
• Molecular Weight: 918.07 g/mol
• Exact Mass: 917.38
• IUPAC Name: tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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(C)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC(=O)OC(C)(C)C)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C48H59N3O13S/c1-22-15-26-16-28-42(52)51-29-19-58-43(53)48(27-18-30(56-11)31(17-25(27)13-14-49-48)61-44(54)63-46(4,5)6)20-65-41(32-23(2)24(3)38-39(34(29)32)60-21-59-38)36(51)35(50(28)10)33(26)40(37(22)57-12)62-45(55)64-47(7,8)9/h15,17-18,28-29,35-36,41-42,49,52H,13-14,16,19-21H2,1-12H3/t28-,29+,35+,36?,41+,42-,48+/m0/s1
• InChIKey: OQATYESVKLCNSR-PFFREOMZSA-N
• XLogP: 7.01
• TPSA: 173.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.07
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 59438101) is tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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(C)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC(=O)OC(C)(C)C)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 OQATYESVKLCNSR-PFFREOMZSA-N. The full InChI is InChI=1S/C48H59N3O13S/c1-22-15-26-16-28-42(52)51-29-19-58-43(53)48(27-18-30(56-11)31(17-25(27)13-14-49-48)61-44(54)63-46(4,5)6)20-65-41(32-23(2)24(3)38-39(34(29)32)60-21-59-38)36(51)35(50(28)10)33(26)40(37(22)57-12)62-45(55)64-47(7,8)9/h15,17-18,28-29,35-36,41-42,49,52H,13-14,16,19-21H2,1-12H3/t28-,29+,35+,36?,41+,42-,48+/m0/s1.

What are the key properties of tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 has a molecular weight of 918.07 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 59438101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).