(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol

C28H31NO6 — CID 140929625

IUPAC(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol
SMILESC[C@]12CC=C3C=C4[C@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO6/c1-25-6-4-17-11-19-23(32)24(33)20(30)13-26(19)7-8-27(17,35-26)21(25)12-22(31)28(25,34)18-3-2-15-5-9-29-14-16(15)10-18/h2-5,9-11,14,20-24,30-34H,6-8,12-13H2,1H3/t20-,21+,22+,23-,24-,25-,26+,27?,28+/m0/s1
InChIKeyDUJYXIYEAZXZGG-ONXIKYOOSA-N
MW477.56 g/mol
LogP1.85
Rot. Bonds1

About (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol

(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol (PubChem CID 140929625) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol.

Molecular Properties

Compound Name(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol
PubChem CID140929625
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol
SMILESC[C@]12CC=C3C=C4[C@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO6/c1-25-6-4-17-11-19-23(32)24(33)20(30)13-26(19)7-8-27(17,35-26)21(25)12-22(31)28(25,34)18-3-2-15-5-9-29-14-16(15)10-18/h2-5,9-11,14,20-24,30-34H,6-8,12-13H2,1H3/t20-,21+,22+,23-,24-,25-,26+,27?,28+/m0/s1
InChIKeyDUJYXIYEAZXZGG-ONXIKYOOSA-N
XLogP1.85
TPSA123.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol with MolForge

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Related Compounds

(2R,4R,5R,6S,12S,13S,14S,16R)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13-tetrol
CID 140929710
(2R,4R,5R,6S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,13,14-tetrol
CID 140929777
(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
CID 140929661
(2R,4R,5R,6S,16R)-4,5-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140929737
(2R,4R,5R,6S,12R,14S,15S,17R)-15-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
CID 140929704
(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
(2R,4R,5R,6S,13R,14S,16R)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,13-triol
CID 140929716
(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340119
(1S,2R,6S,12R,13R,14S,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340117
(2R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 118603269
(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
(2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(3R)-1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]pyrrolidin-3-amine
CID 160634002

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol?
The IUPAC name of (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol (CID 140929625) is (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol.
What is the SMILES notation for (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol?
The canonical SMILES for (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol is C[C@]12CC=C3C=C4[C@H](O)[C@@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1.
What is the InChIKey of (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol?
The InChIKey is DUJYXIYEAZXZGG-ONXIKYOOSA-N. The full InChI is InChI=1S/C28H31NO6/c1-25-6-4-17-11-19-23(32)24(33)20(30)13-26(19)7-8-27(17,35-26)21(25)12-22(31)28(25,34)18-3-2-15-5-9-29-14-16(15)10-18/h2-5,9-11,14,20-24,30-34H,6-8,12-13H2,1H3/t20-,21+,22+,23-,24-,25-,26+,27?,28+/m0/s1.
What are the key properties of (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol?
(2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol has a molecular weight of 477.56 g/mol, XLogP of 1.85, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S,12S,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13,14-pentol is sourced from PubChem (CID 140929625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).