(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

C28H31NO5 — CID 140929777

IUPAC(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
SMILESC[C@]12CC=C3C=C4C[C@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO5/c1-25-6-4-18-11-20-12-21(30)22(31)14-26(20)7-8-27(18,34-26)23(25)13-24(32)28(25,33)19-3-2-16-5-9-29-15-17(16)10-19/h2-5,9-11,15,21-24,30-33H,6-8,12-14H2,1H3/t21-,22-,23+,24+,25-,26+,27?,28+/m0/s1
InChIKeyFDRWDRGKBOJYNV-ZLWZYSRCSA-N
MW461.56 g/mol
LogP2.88
Rot. Bonds1

About (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

(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 (PubChem CID 140929777) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140929777
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4C[C@H](O)[C@@H](O)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO5/c1-25-6-4-18-11-20-12-21(30)22(31)14-26(20)7-8-27(18,34-26)23(25)13-24(32)28(25,33)19-3-2-16-5-9-29-15-17(16)10-19/h2-5,9-11,15,21-24,30-33H,6-8,12-14H2,1H3/t21-,22-,23+,24+,25-,26+,27?,28+/m0/s1
InChIKeyFDRWDRGKBOJYNV-ZLWZYSRCSA-N
XLogP2.88
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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,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,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,4S,6S,7S,14R,15S,17R)-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-14-ol
CID 140929705
(2R,4R,5S,6R,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-4,13-diol
CID 140929744
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,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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4C[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,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?
The InChIKey is FDRWDRGKBOJYNV-ZLWZYSRCSA-N. The full InChI is InChI=1S/C28H31NO5/c1-25-6-4-18-11-20-12-21(30)22(31)14-26(20)7-8-27(18,34-26)23(25)13-24(32)28(25,33)19-3-2-16-5-9-29-15-17(16)10-19/h2-5,9-11,15,21-24,30-33H,6-8,12-14H2,1H3/t21-,22-,23+,24+,25-,26+,27?,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.56 g/mol, XLogP of 2.88, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140929777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).