butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one

C42H53N3O8S — CID 142206167

About butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one

butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one (PubChem CID 142206167) has the molecular formula C42H53N3O8S and a molecular weight of 759.97 g/mol. Its IUPAC name is butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one.

Molecular Properties

• Compound Name: butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one
• PubChem CID: 142206167
• Molecular Formula: C42H53N3O8S
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.36
• IUPAC Name: butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one
• SMILES: CCCC.COc1cc2c(cc1O)CCN[C@]21CSC2c3c(C)c(C)c4c(c3C(COC1=O)N1CC3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4
• InChI: InChI=1S/C38H43N3O8S.C4H10/c1-17-9-21-10-22-13-41-24-14-47-37(44)38(23-12-26(45-5)25(42)11-20(23)7-8-39-38)15-50-36(27-18(2)19(3)34-35(29(24)27)49-16-48-34)31(41)30(40(22)4)28(21)32(43)33(17)46-6;1-3-4-2/h9,11-12,22,24,30-31,36,39,42-43H,7-8,10,13-16H2,1-6H3;3-4H2,1-2H3/t22?,24?,30?,31?,36?,38-;/m1./s1
• InChIKey: DPKMGWFJLOEPRP-BJOUNLFISA-N
• XLogP: 6.28
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one?

The IUPAC name of butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one (CID 142206167) is butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one.

What is the SMILES notation for butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one?

The canonical SMILES for butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one is CCCC.COc1cc2c(cc1O)CCN[C@]21CSC2c3c(C)c(C)c4c(c3C(COC1=O)N1CC3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4.

What is the InChIKey of butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one?

The InChIKey is DPKMGWFJLOEPRP-BJOUNLFISA-N. The full InChI is InChI=1S/C38H43N3O8S.C4H10/c1-17-9-21-10-22-13-41-24-14-47-37(44)38(23-12-26(45-5)25(42)11-20(23)7-8-39-38)15-50-36(27-18(2)19(3)34-35(29(24)27)49-16-48-34)31(41)30(40(22)4)28(21)32(43)33(17)46-6;1-3-4-2/h9,11-12,22,24,30-31,36,39,42-43H,7-8,10,13-16H2,1-6H3;3-4H2,1-2H3/t22?,24?,30?,31?,36?,38-;/m1./s1.

What are the key properties of butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one?

butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one has a molecular weight of 759.97 g/mol, XLogP of 6.28, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,22,30-tetramethylspiro[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]-27-one is sourced from PubChem (CID 142206167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).