(1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile

C40H44N4O9S — CID 10190675

About (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile

(1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile (PubChem CID 10190675) has the molecular formula C40H44N4O9S and a molecular weight of 756.88 g/mol. Its IUPAC name is (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile
• PubChem CID: 10190675
• Molecular Formula: C40H44N4O9S
• Molecular Weight: 756.88 g/mol
• Exact Mass: 756.28
• IUPAC Name: (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile
• SMILES: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC)C[C@@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C40H44N4O9S/c1-18-10-21-11-23-24(14-41)44-25-15-51-39(46)40(22-13-27(47-4)26(45)12-20(22)8-9-42-40)16-54-38(30-29(25)37-35(52-17-53-37)19(2)34(30)49-6)32(44)31(43(23)3)28(21)36(50-7)33(18)48-5/h10,12-13,23-25,31-32,38,42,45H,8-9,11,15-17H2,1-7H3/t23-,24-,25-,31+,32?,38+,40+/m0/s1
• InChIKey: HSFRLQOARWABHL-LQDFZKCYSA-N
• XLogP: 4.37
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.88
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The IUPAC name of (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile (CID 10190675) is (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile.

What is the SMILES notation for (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The canonical SMILES for (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The InChIKey is HSFRLQOARWABHL-LQDFZKCYSA-N. The full InChI is InChI=1S/C40H44N4O9S/c1-18-10-21-11-23-24(14-41)44-25-15-51-39(46)40(22-13-27(47-4)26(45)12-20(22)8-9-42-40)16-54-38(30-29(25)37-35(52-17-53-37)19(2)34(30)49-6)32(44)31(43(23)3)28(21)36(50-7)33(18)48-5/h10,12-13,23-25,31-32,38,42,45H,8-9,11,15-17H2,1-7H3/t23-,24-,25-,31+,32?,38+,40+/m0/s1.

What are the key properties of (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

(1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile has a molecular weight of 756.88 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12R,14R,26R)-6'-hydroxy-5,6,7',22-tetramethoxy-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile is sourced from PubChem (CID 10190675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).