(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol

C28H31NO4 — CID 140929713

IUPAC(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO4/c1-26-8-6-19-13-21-24(31)25(32)22(30)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-29-15-18(16)12-17/h2-3,6-7,11-13,15,20,22-25,30-32H,4-5,8-10,14H2,1H3/t20-,22+,23-,24-,25+,26-,27-,28?/m1/s1
InChIKeyMUQXSYLVCPTZFA-ASQXKBELSA-N
MW445.56 g/mol
LogP3.78
Rot. Bonds1

About (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol

(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol (PubChem CID 140929713) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol.

Molecular Properties

Compound Name(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
PubChem CID140929713
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO4/c1-26-8-6-19-13-21-24(31)25(32)22(30)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-29-15-18(16)12-17/h2-3,6-7,11-13,15,20,22-25,30-32H,4-5,8-10,14H2,1H3/t20-,22+,23-,24-,25+,26-,27-,28?/m1/s1
InChIKeyMUQXSYLVCPTZFA-ASQXKBELSA-N
XLogP3.78
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol with MolForge

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Related Compounds

(1S,2R,5S,6R,12R,13R,14S)-12,13-dihydroxy-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502228
5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 91174044
ethane;(1S,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
CID 162181420
(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol
CID 140929693
(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 134506324
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187100
(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
(2R,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-amine
CID 140941002
(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
(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
CID 140929679
(3R,4S)-1-[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
CID 161495094

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol?
The IUPAC name of (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol (CID 140929713) is (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol.
What is the SMILES notation for (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol?
The canonical SMILES for (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol is C[C@]12CC=C3C=C4[C@@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol?
The InChIKey is MUQXSYLVCPTZFA-ASQXKBELSA-N. The full InChI is InChI=1S/C28H31NO4/c1-26-8-6-19-13-21-24(31)25(32)22(30)14-27(21)9-10-28(19,33-27)23(26)5-4-20(26)17-3-2-16-7-11-29-15-18(16)12-17/h2-3,6-7,11-13,15,20,22-25,30-32H,4-5,8-10,14H2,1H3/t20-,22+,23-,24-,25+,26-,27-,28?/m1/s1.
What are the key properties of (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol?
(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol has a molecular weight of 445.56 g/mol, XLogP of 3.78, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol is sourced from PubChem (CID 140929713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).