(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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

C48H64N2O10 — CID 163032244

About (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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 163032244) has the molecular formula C48H64N2O10 and a molecular weight of 829.04 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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: 163032244
• Molecular Formula: C48H64N2O10
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.46
• IUPAC Name: (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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(C2CCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)[C@H]3CC[C@H]4[C@H](C=CN5CNC[C@H]45)C3)OC(=O)[C@H]3O[C@@]312
• InChI: InChI=1S/C48H64N2O10/c1-43(2)36-35(52)37(53)47(29-8-4-5-9-29)34(46(36)24-57-42(55)45(41(46)60-43)15-6-7-16-45)12-17-44(3)38(58-40(54)39-48(44,47)59-39)31-14-19-56-33(31)21-28(23-51)26-10-11-30-27(20-26)13-18-50-25-49-22-32(30)50/h13-14,18-19,26-30,32,34,36-39,41,49,51,53H,4-12,15-17,20-25H2,1-3H3/t26-,27+,28+,30-,32+,34+,36+,37+,38-,39+,41-,44-,46+,47-,48+/m0/s1
• InChIKey: BEWVKHWITNETFA-TUEDMPNMSA-N
• XLogP: 5.39
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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 163032244) is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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(C2CCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)[C@H]3CC[C@H]4[C@H](C=CN5CNC[C@H]45)C3)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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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 BEWVKHWITNETFA-TUEDMPNMSA-N. The full InChI is InChI=1S/C48H64N2O10/c1-43(2)36-35(52)37(53)47(29-8-4-5-9-29)34(46(36)24-57-42(55)45(41(46)60-43)15-6-7-16-45)12-17-44(3)38(58-40(54)39-48(44,47)59-39)31-14-19-56-33(31)21-28(23-51)26-10-11-30-27(20-26)13-18-50-25-49-22-32(30)50/h13-14,18-19,26-30,32,34,36-39,41,49,51,53H,4-12,15-17,20-25H2,1-3H3/t26-,27+,28+,30-,32+,34+,36+,37+,38-,39+,41-,44-,46+,47-,48+/m0/s1.

What are the key properties of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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 829.04 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 12 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)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-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 163032244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).