(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one

C28H29NO3 — CID 140929789

IUPAC(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
SMILESC[C@]12CC=C3C=C4C[C@@H](O)C(=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H29NO3/c1-26-8-6-20-13-21-14-23(30)24(31)15-27(21)9-10-28(20,32-27)25(26)5-4-22(26)18-3-2-17-7-11-29-16-19(17)12-18/h2-3,6-7,11-13,16,22-23,25,30H,4-5,8-10,14-15H2,1H3/t22-,23-,25-,26-,27-,28?/m1/s1
InChIKeyYNRGJDFYKFMGOI-NVJWQRLFSA-N
MW427.54 g/mol
LogP5.02
Rot. Bonds1

About (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one

(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one (PubChem CID 140929789) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one.

Molecular Properties

Compound Name(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
PubChem CID140929789
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
SMILESC[C@]12CC=C3C=C4C[C@@H](O)C(=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H29NO3/c1-26-8-6-20-13-21-14-23(30)24(31)15-27(21)9-10-28(20,32-27)25(26)5-4-22(26)18-3-2-17-7-11-29-16-19(17)12-18/h2-3,6-7,11-13,16,22-23,25,30H,4-5,8-10,14-15H2,1H3/t22-,23-,25-,26-,27-,28?/m1/s1
InChIKeyYNRGJDFYKFMGOI-NVJWQRLFSA-N
XLogP5.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?
The IUPAC name of (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one (CID 140929789) is (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one.
What is the SMILES notation for (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?
The canonical SMILES for (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one is C[C@]12CC=C3C=C4C[C@@H](O)C(=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?
The InChIKey is YNRGJDFYKFMGOI-NVJWQRLFSA-N. The full InChI is InChI=1S/C28H29NO3/c1-26-8-6-20-13-21-14-23(30)24(31)15-27(21)9-10-28(20,32-27)25(26)5-4-22(26)18-3-2-17-7-11-29-16-19(17)12-18/h2-3,6-7,11-13,16,22-23,25,30H,4-5,8-10,14-15H2,1H3/t22-,23-,25-,26-,27-,28?/m1/s1.
What are the key properties of (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?
(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one has a molecular weight of 427.54 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one is sourced from PubChem (CID 140929789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).