(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

C32H39N3O3 — CID 140929744

About (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

(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 (PubChem CID 140929744) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140929744
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: (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
• SMILES: 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@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C32H39N3O3/c1-30-7-4-22-13-23-14-26(36)25(35-11-6-24(33)18-35)16-31(23)8-9-32(22,38-31)28(30)15-27(37)29(30)20-3-2-19-5-10-34-17-21(19)12-20/h2-5,10,12-13,17,24-29,36-37H,6-9,11,14-16,18,33H2,1H3/t24-,25+,26+,27-,28-,29+,30+,31-,32?/m1/s1
• InChIKey: AMVCVCJVXFDIEU-OIVZGWNYSA-N
• XLogP: 3.82
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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@@H]2c1ccc2ccncc2c1.

What is the InChIKey of (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?

The InChIKey is AMVCVCJVXFDIEU-OIVZGWNYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-30-7-4-22-13-23-14-26(36)25(35-11-6-24(33)18-35)16-31(23)8-9-32(22,38-31)28(30)15-27(37)29(30)20-3-2-19-5-10-34-17-21(19)12-20/h2-5,10,12-13,17,24-29,36-37H,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,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?

(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 has a molecular weight of 513.68 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140929744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).