(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

C32H39N3O4 — CID 140929716

IUPAC(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
SMILESC[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5CC[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O4/c1-29-7-4-21-13-23-14-26(36)25(35-11-6-24(33)18-35)16-30(23)8-9-31(21,39-30)27(29)15-28(37)32(29,38)22-3-2-19-5-10-34-17-20(19)12-22/h2-5,10,12-13,17,24-28,36-38H,6-9,11,14-16,18,33H2,1H3/t24-,25+,26-,27-,28-,29+,30-,31?,32-/m1/s1
InChIKeyCFTKZYKETJHTFT-BCNODSJGSA-N
MW529.68 g/mol
LogP2.92
Rot. Bonds2

About (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

(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 (PubChem CID 140929716) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140929716
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5CC[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O4/c1-29-7-4-21-13-23-14-26(36)25(35-11-6-24(33)18-35)16-30(23)8-9-31(21,39-30)27(29)15-28(37)32(29,38)22-3-2-19-5-10-34-17-20(19)12-22/h2-5,10,12-13,17,24-28,36-38H,6-9,11,14-16,18,33H2,1H3/t24-,25+,26-,27-,28-,29+,30-,31?,32-/m1/s1
InChIKeyCFTKZYKETJHTFT-BCNODSJGSA-N
XLogP2.92
TPSA112.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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,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,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,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,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
(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,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,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
(2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-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;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;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]azetidin-3-amine
CID 159094021
(2R,4R,5S,6R,14R,16S)-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-4,12,13,15-tetrol
CID 140929677
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5CC[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1.
What is the InChIKey of (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?
The InChIKey is CFTKZYKETJHTFT-BCNODSJGSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-29-7-4-21-13-23-14-26(36)25(35-11-6-24(33)18-35)16-30(23)8-9-31(21,39-30)27(29)15-28(37)32(29,38)22-3-2-19-5-10-34-17-20(19)12-22/h2-5,10,12-13,17,24-28,36-38H,6-9,11,14-16,18,33H2,1H3/t24-,25+,26-,27-,28-,29+,30-,31?,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.68 g/mol, XLogP of 2.92, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140929716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).