(1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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

C36H39N3O10S — CID 70641558

About (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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

(1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 70641558) has the molecular formula C36H39N3O10S and a molecular weight of 705.79 g/mol. Its IUPAC name is (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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: (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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: 70641558
• Molecular Formula: C36H39N3O10S
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.24
• IUPAC Name: (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4
• InChI: InChI=1S/C36H39N3O10S/c1-14-7-17-8-19-34(43)39-20-11-47-35(44)36(18-10-22(45-3)21(40)9-16(18)5-6-37-36)12-50-33(27(39)26(38-19)23(17)29(42)30(14)46-4)25-24(20)32-31(48-13-49-32)15(2)28(25)41/h7,9-10,19-20,26-27,33-34,37-38,40-43H,5-6,8,11-13H2,1-4H3/t19-,20-,26+,27?,33+,34-,36+/m0/s1
• InChIKey: TYCVDUUMPNRNDG-MDHWUYMQSA-N
• XLogP: 2.85
• TPSA: 171.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 70641558) is (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4.

What is the InChIKey of (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 TYCVDUUMPNRNDG-MDHWUYMQSA-N. The full InChI is InChI=1S/C36H39N3O10S/c1-14-7-17-8-19-34(43)39-20-11-47-35(44)36(18-10-22(45-3)21(40)9-16(18)5-6-37-36)12-50-33(27(39)26(38-19)23(17)29(42)30(14)46-4)25-24(20)32-31(48-13-49-32)15(2)28(25)41/h7,9-10,19-20,26-27,33-34,37-38,40-43H,5-6,8,11-13H2,1-4H3/t19-,20-,26+,27?,33+,34-,36+/m0/s1.

What are the key properties of (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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?

(1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 705.79 g/mol, XLogP of 2.85, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12S,14R,26R)-5,6',12,22-tetrahydroxy-6,7'-dimethoxy-7,21-dimethylspiro[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 70641558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).