(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol

C32H38N2O6 — CID 140929693

IUPAC(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol
SMILESC[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C(O)[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O6/c1-30-8-6-20-13-22-27(37)28(38)26(34-15-23(35)24(36)16-34)29(39)32(22)10-9-31(20,40-32)25(30)5-4-21(30)18-3-2-17-7-11-33-14-19(17)12-18/h2-3,6-7,11-14,21,23-29,35-39H,4-5,8-10,15-16H2,1H3/t21-,23+,24+,25-,26-,27?,28?,29?,30-,31?,32+/m1/s1
InChIKeyLBERTMCSHBSODR-AUCDKMBQSA-N
MW546.66 g/mol
LogP1.80
Rot. Bonds2

About (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol

(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol (PubChem CID 140929693) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol.

Molecular Properties

Compound Name(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol
PubChem CID140929693
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol
SMILESC[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C(O)[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O6/c1-30-8-6-20-13-22-27(37)28(38)26(34-15-23(35)24(36)16-34)29(39)32(22)10-9-31(20,40-32)25(30)5-4-21(30)18-3-2-17-7-11-33-14-19(17)12-18/h2-3,6-7,11-14,21,23-29,35-39H,4-5,8-10,15-16H2,1H3/t21-,23+,24+,25-,26-,27?,28?,29?,30-,31?,32+/m1/s1
InChIKeyLBERTMCSHBSODR-AUCDKMBQSA-N
XLogP1.80
TPSA126.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol?
The IUPAC name of (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol (CID 140929693) is (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol.
What is the SMILES notation for (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol?
The canonical SMILES for (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol is C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C(O)[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol?
The InChIKey is LBERTMCSHBSODR-AUCDKMBQSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-30-8-6-20-13-22-27(37)28(38)26(34-15-23(35)24(36)16-34)29(39)32(22)10-9-31(20,40-32)25(30)5-4-21(30)18-3-2-17-7-11-33-14-19(17)12-18/h2-3,6-7,11-14,21,23-29,35-39H,4-5,8-10,15-16H2,1H3/t21-,23+,24+,25-,26-,27?,28?,29?,30-,31?,32+/m1/s1.
What are the key properties of (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol?
(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol has a molecular weight of 546.66 g/mol, XLogP of 1.80, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol is sourced from PubChem (CID 140929693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).