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

C50H68N2O11 — CID 163045514

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

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 163045514) has the molecular formula C50H68N2O11 and a molecular weight of 873.10 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 163045514
• Molecular Formula: C50H68N2O11
• Molecular Weight: 873.10 g/mol
• Exact Mass: 872.48
• IUPAC Name: (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]([C@H]3CC[C@H]4[C@H](C=CN5CNC[C@H]45)C3)[C@H](O)CO)OC(=O)[C@H]3O[C@@]312
• InChI: InChI=1S/C50H68N2O11/c1-45(2)38-37(55)39(56)49(29-9-5-4-6-10-29)36(48(38)25-60-44(58)47(43(48)63-45)16-7-8-17-47)13-18-46(3)40(61-42(57)41-50(46,49)62-41)31-15-20-59-35(31)22-32(34(54)24-53)27-11-12-30-28(21-27)14-19-52-26-51-23-33(30)52/h14-15,19-20,27-30,32-34,36,38-41,43,51,53-54,56H,4-13,16-18,21-26H2,1-3H3/t27-,28+,30-,32-,33+,34+,36+,38+,39+,40-,41+,43-,46-,48+,49-,50+/m0/s1
• InChIKey: KCHTUQFAURUALX-ZEBKHZELSA-N
• XLogP: 5.14
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.10
LogP ≤ 5	5.14
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,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 163045514) is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

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

The canonical SMILES for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]([C@H]3CC[C@H]4[C@H](C=CN5CNC[C@H]45)C3)[C@H](O)CO)OC(=O)[C@H]3O[C@@]312.

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

The InChIKey is KCHTUQFAURUALX-ZEBKHZELSA-N. The full InChI is InChI=1S/C50H68N2O11/c1-45(2)38-37(55)39(56)49(29-9-5-4-6-10-29)36(48(38)25-60-44(58)47(43(48)63-45)16-7-8-17-47)13-18-46(3)40(61-42(57)41-50(46,49)62-41)31-15-20-59-35(31)22-32(34(54)24-53)27-11-12-30-28(21-27)14-19-52-26-51-23-33(30)52/h14-15,19-20,27-30,32-34,36,38-41,43,51,53-54,56H,4-13,16-18,21-26H2,1-3H3/t27-,28+,30-,32-,33+,34+,36+,38+,39+,40-,41+,43-,46-,48+,49-,50+/m0/s1.

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

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 873.10 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 163045514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).