(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C61H82N2O11 — CID 162823825

About (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162823825) has the molecular formula C61H82N2O11 and a molecular weight of 1019.33 g/mol. Its IUPAC name is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162823825
• Molecular Formula: C61H82N2O11
• Molecular Weight: 1019.33 g/mol
• Exact Mass: 1018.59
• IUPAC Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: C[C@@H](CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@@H]([C@H]5CC[C@H]6[C@H](C=CN7CNC[C@@H]67)C5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2([C@H]2CCC[C@@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@@H]31)C1CCCC1
• InChI: InChI=1S/C61H82N2O11/c1-35(38-13-7-8-14-38)18-23-58(3)52-51(67)53(68)60(41-15-9-12-37(27-41)26-36-10-5-4-6-11-36)48(59(52)33-71-50(66)30-49(59)73-58)19-22-57(2)54(72-56(69)55-61(57,60)74-55)43-21-25-70-47(43)29-44(46(65)32-64)39-16-17-42-40(28-39)20-24-63-34-62-31-45(42)63/h4-6,10-11,20-21,24-25,35,37-42,44-46,48-49,52-55,62,64-65,68H,7-9,12-19,22-23,26-34H2,1-3H3/t35-,37-,39-,40+,41-,42-,44-,45-,46+,48+,49-,52+,53+,54-,55+,57-,58-,59-,60-,61+/m0/s1
• InChIKey: BVVKJVQHTZQKGT-TWZCZCPUSA-N
• XLogP: 8.03
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.33
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162823825) is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is C[C@@H](CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@@H]([C@H]5CC[C@H]6[C@H](C=CN7CNC[C@@H]67)C5)[C@H](O)CO)OC(=O)[C@H]5O[C@]54[C@]2([C@H]2CCC[C@@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@@H]31)C1CCCC1.

What is the InChIKey of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is BVVKJVQHTZQKGT-TWZCZCPUSA-N. The full InChI is InChI=1S/C61H82N2O11/c1-35(38-13-7-8-14-38)18-23-58(3)52-51(67)53(68)60(41-15-9-12-37(27-41)26-36-10-5-4-6-11-36)48(59(52)33-71-50(66)30-49(59)73-58)19-22-57(2)54(72-56(69)55-61(57,60)74-55)43-21-25-70-47(43)29-44(46(65)32-64)39-16-17-42-40(28-39)20-24-63-34-62-31-45(42)63/h4-6,10-11,20-21,24-25,35,37-42,44-46,48-49,52-55,62,64-65,68H,7-9,12-19,22-23,26-34H2,1-3H3/t35-,37-,39-,40+,41-,42-,44-,45-,46+,48+,49-,52+,53+,54-,55+,57-,58-,59-,60-,61+/m0/s1.

What are the key properties of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 1019.33 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-[(1S,3R)-3-benzylcyclohexyl]-9-[(3S)-3-cyclopentylbutyl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162823825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).