(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

C32H39N3O5 — CID 140929710

IUPAC(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
SMILESC[C@]12CC=C3C=C4[C@H](O)[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/C32H39N3O5/c1-29-7-4-20-13-23-27(37)28(38)24(35-11-6-22(33)17-35)15-30(23)8-9-31(20,40-30)25(29)14-26(36)32(29,39)21-3-2-18-5-10-34-16-19(18)12-21/h2-5,10,12-13,16,22,24-28,36-39H,6-9,11,14-15,17,33H2,1H3/t22-,24+,25-,26-,27+,28+,29+,30-,31?,32-/m1/s1
InChIKeyAEJYOAMGLGPMBC-ABGFXQDQSA-N
MW545.68 g/mol
LogP1.89
Rot. Bonds2

About (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

(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 (PubChem CID 140929710) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140929710
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4[C@H](O)[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/C32H39N3O5/c1-29-7-4-20-13-23-27(37)28(38)24(35-11-6-22(33)17-35)15-30(23)8-9-31(20,40-30)25(29)14-26(36)32(29,39)21-3-2-18-5-10-34-16-19(18)12-21/h2-5,10,12-13,16,22,24-28,36-39H,6-9,11,14-15,17,33H2,1H3/t22-,24+,25-,26-,27+,28+,29+,30-,31?,32-/m1/s1
InChIKeyAEJYOAMGLGPMBC-ABGFXQDQSA-N
XLogP1.89
TPSA132.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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,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,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,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,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,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,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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4[C@H](O)[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,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?
The InChIKey is AEJYOAMGLGPMBC-ABGFXQDQSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-29-7-4-20-13-23-27(37)28(38)24(35-11-6-22(33)17-35)15-30(23)8-9-31(20,40-30)25(29)14-26(36)32(29,39)21-3-2-18-5-10-34-16-19(18)12-21/h2-5,10,12-13,16,22,24-28,36-39H,6-9,11,14-15,17,33H2,1H3/t22-,24+,25-,26-,27+,28+,29+,30-,31?,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.68 g/mol, XLogP of 1.89, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140929710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).