(3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol

C224H264N14O37 — CID 161374606

About (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol (PubChem CID 161374606) has the molecular formula C224H264N14O37 and a molecular weight of 3744.64 g/mol. Its IUPAC name is (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
• PubChem CID: 161374606
• Molecular Formula: C224H264N14O37
• Molecular Weight: 3744.64 g/mol
• Exact Mass: 3741.92
• IUPAC Name: (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
• SMILES: C[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)[C@@H](O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)[C@H](O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4C[C@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H](O)[C@@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H](O)[C@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H]5OC5[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/2C32H38N2O6.C32H36N2O5.4C32H38N2O5/c2*1-30-6-4-20-11-21-28(38)29(39)22(34-15-24(36)25(37)16-34)13-31(21)7-8-32(20,40-31)26(30)12-23(35)27(30)18-3-2-17-5-9-33-14-19(17)10-18;1-30-6-4-20-11-21-28-29(38-28)22(34-15-24(36)25(37)16-34)13-31(21)7-8-32(20,39-31)26(30)12-23(35)27(30)18-3-2-17-5-9-33-14-19(17)10-18;2*1-30-6-4-21-11-22-12-24(35)23(34-16-26(37)27(38)17-34)14-31(22)7-8-32(21,39-31)28(30)13-25(36)29(30)19-3-2-18-5-9-33-15-20(18)10-19;2*1-30-8-6-22-13-21-4-5-23(34-16-25(36)26(37)17-34)29(38)32(21)10-9-31(22,39-32)27(30)14-24(35)28(30)19-3-2-18-7-11-33-15-20(18)12-19/h2*2-5,9-11,14,22-29,35-39H,6-8,12-13,15-16H2,1H3;2-5,9-11,14,22-29,35-37H,6-8,12-13,15-16H2,1H3;2*2-5,9-11,15,23-29,35-38H,6-8,12-14,16-17H2,1H3;2*2-3,6-7,11-13,15,23-29,35-38H,4-5,8-10,14,16-17H2,1H3/t22-,23+,24-,25-,26+,27-,28-,29+,30-,31+,32?;22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,32?;22-,23+,24-,25-,26+,27-,28+,29?,30-,31+,32?;23-,24+,25+,26-,27-,28+,29-,30-,31+,32?;23-,24-,25+,26-,27-,28+,29-,30-,31+,32?;23-,24-,25+,26+,27-,28+,29+,30+,31?,32+;23-,24-,25+,26+,27-,28+,29-,30+,31?,32+/m0000011/s1
• InChIKey: VQXGXNKPVYQMHY-SPKLWPJCSA-N
• XLogP: 17.73
• TPSA: 776.72 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 51
• Rotatable Bonds: 14
• Heavy Atoms: 275
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3744.64
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?

The IUPAC name of (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol (CID 161374606) is (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol.

What is the SMILES notation for (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?

The canonical SMILES for (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol is C[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)[C@@H](O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5C[C@H](O)[C@@H](O)C5)[C@H](O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4C[C@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H](O)[C@@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H](O)[C@H](O)[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H]5OC5[C@@H](N5C[C@H](O)[C@@H](O)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.

What is the InChIKey of (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?

The InChIKey is VQXGXNKPVYQMHY-SPKLWPJCSA-N. The full InChI is InChI=1S/2C32H38N2O6.C32H36N2O5.4C32H38N2O5/c2*1-30-6-4-20-11-21-28(38)29(39)22(34-15-24(36)25(37)16-34)13-31(21)7-8-32(20,40-31)26(30)12-23(35)27(30)18-3-2-17-5-9-33-14-19(17)10-18;1-30-6-4-20-11-21-28-29(38-28)22(34-15-24(36)25(37)16-34)13-31(21)7-8-32(20,39-31)26(30)12-23(35)27(30)18-3-2-17-5-9-33-14-19(17)10-18;2*1-30-6-4-21-11-22-12-24(35)23(34-16-26(37)27(38)17-34)14-31(22)7-8-32(21,39-31)28(30)13-25(36)29(30)19-3-2-18-5-9-33-15-20(18)10-19;2*1-30-8-6-22-13-21-4-5-23(34-16-25(36)26(37)17-34)29(38)32(21)10-9-31(22,39-32)27(30)14-24(35)28(30)19-3-2-18-7-11-33-15-20(18)12-19/h2*2-5,9-11,14,22-29,35-39H,6-8,12-13,15-16H2,1H3;2-5,9-11,14,22-29,35-37H,6-8,12-13,15-16H2,1H3;2*2-5,9-11,15,23-29,35-38H,6-8,12-14,16-17H2,1H3;2*2-3,6-7,11-13,15,23-29,35-38H,4-5,8-10,14,16-17H2,1H3/t22-,23+,24-,25-,26+,27-,28-,29+,30-,31+,32?;22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,32?;22-,23+,24-,25-,26+,27-,28+,29?,30-,31+,32?;23-,24+,25+,26-,27-,28+,29-,30-,31+,32?;23-,24-,25+,26-,27-,28+,29-,30-,31+,32?;23-,24-,25+,26+,27-,28+,29+,30+,31?,32+;23-,24-,25+,26+,27-,28+,29-,30+,31?,32+/m0000011/s1.

What are the key properties of (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol?

(3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol has a molecular weight of 3744.64 g/mol, XLogP of 17.73, 14 rotatable bonds, 29 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 161374606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).