(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C57H64N2O4 — CID 160573074

About (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 160573074) has the molecular formula C57H64N2O4 and a molecular weight of 841.15 g/mol. Its IUPAC name is (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

• Compound Name: (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 160573074
• Molecular Formula: C57H64N2O4
• Molecular Weight: 841.15 g/mol
• Exact Mass: 840.49
• IUPAC Name: (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: CO[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CC[C@]2(C1)O4.C[C@]12CC=C3C=C4CC[C@H](O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C29H33NO2.C28H31NO2/c1-27-11-9-23-16-22-5-6-24(31-2)17-28(22)12-13-29(23,32-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20;1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3;2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3/t24-,25+,26+,27+,28+,29?;23-,24+,25+,26+,27+,28?/m00/s1
• InChIKey: RAUHXWVVZLMSNP-OXASDVIASA-N
• XLogP: 12.33
• TPSA: 73.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.15
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The IUPAC name of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 160573074) is (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

What is the SMILES notation for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The canonical SMILES for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CO[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CC[C@]2(C1)O4.C[C@]12CC=C3C=C4CC[C@H](O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.

What is the InChIKey of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The InChIKey is RAUHXWVVZLMSNP-OXASDVIASA-N. The full InChI is InChI=1S/C29H33NO2.C28H31NO2/c1-27-11-9-23-16-22-5-6-24(31-2)17-28(22)12-13-29(23,32-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20;1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3;2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3/t24-,25+,26+,27+,28+,29?;23-,24+,25+,26+,27+,28?/m00/s1.

What are the key properties of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 841.15 g/mol, XLogP of 12.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 160573074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).