(1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile

C41H46N4O9S — CID 22770657

About (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile

(1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile (PubChem CID 22770657) has the molecular formula C41H46N4O9S and a molecular weight of 770.90 g/mol. Its IUPAC name is (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile
• PubChem CID: 22770657
• Molecular Formula: C41H46N4O9S
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.30
• IUPAC Name: (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile
• SMILES: CCCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2
• InChI: InChI=1S/C41H46N4O9S/c1-7-10-51-36-20(3)37-38(54-18-53-37)30-26-16-52-40(48)41(23-14-28(49-5)27(46)13-21(23)8-9-43-41)17-55-39(31(30)36)33-32-29-22(11-19(2)35(50-6)34(29)47)12-24(44(32)4)25(15-42)45(26)33/h11,13-14,24-26,32-33,39,43,46-47H,7-10,12,16-18H2,1-6H3/t24-,25-,26+,32+,33?,39+,41+/m0/s1
• InChIKey: IIGFYBLBMDHOIL-UQPOEDMSSA-N
• XLogP: 4.85
• TPSA: 155.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile?

The IUPAC name of (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile (CID 22770657) is (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile.

What is the SMILES notation for (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile?

The canonical SMILES for (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile is CCCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.

What is the InChIKey of (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile?

The InChIKey is IIGFYBLBMDHOIL-UQPOEDMSSA-N. The full InChI is InChI=1S/C41H46N4O9S/c1-7-10-51-36-20(3)37-38(54-18-53-37)30-26-16-52-40(48)41(23-14-28(49-5)27(46)13-21(23)8-9-43-41)17-55-39(31(30)36)33-32-29-22(11-19(2)35(50-6)34(29)47)12-24(44(32)4)25(15-42)45(26)33/h11,13-14,24-26,32-33,39,43,46-47H,7-10,12,16-18H2,1-6H3/t24-,25-,26+,32+,33?,39+,41+/m0/s1.

What are the key properties of (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile?

(1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile has a molecular weight of 770.90 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12R,14S,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-propoxyspiro[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]-12-carbonitrile is sourced from PubChem (CID 22770657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).