(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

C20H24N2O5 — CID 126549685

IUPAC(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1[C@H](O)c1ccc(O)cc13)NC(=O)CC4=O
InChIInChI=1S/C20H24N2O5/c1-22-7-6-18-10-19(14(24)9-15(25)21-19)4-5-20(18,27)17(22)16(26)12-3-2-11(23)8-13(12)18/h2-3,8,16-17,23,26-27H,4-7,9-10H2,1H3,(H,21,25)/t16-,17-,18-,19+,20-/m1/s1
InChIKeyKIZMKFKEKSAVFN-LTFPLMDUSA-N
MW372.42 g/mol
LogP0.12
Rot. Bonds

About (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (PubChem CID 126549685) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
PubChem CID126549685
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1[C@H](O)c1ccc(O)cc13)NC(=O)CC4=O
InChIInChI=1S/C20H24N2O5/c1-22-7-6-18-10-19(14(24)9-15(25)21-19)4-5-20(18,27)17(22)16(26)12-3-2-11(23)8-13(12)18/h2-3,8,16-17,23,26-27H,4-7,9-10H2,1H3,(H,21,25)/t16-,17-,18-,19+,20-/m1/s1
InChIKeyKIZMKFKEKSAVFN-LTFPLMDUSA-N
XLogP0.12
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione with MolForge

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Related Compounds

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 90246378
(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 126549678
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228133
(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 158945679
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490712
(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 144970141
2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490844
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3'-[(4-hydroxyphenyl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228479

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The IUPAC name of (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (CID 126549685) is (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.
What is the SMILES notation for (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The canonical SMILES for (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is CN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1[C@H](O)c1ccc(O)cc13)NC(=O)CC4=O.
What is the InChIKey of (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The InChIKey is KIZMKFKEKSAVFN-LTFPLMDUSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-22-7-6-18-10-19(14(24)9-15(25)21-19)4-5-20(18,27)17(22)16(26)12-3-2-11(23)8-13(12)18/h2-3,8,16-17,23,26-27H,4-7,9-10H2,1H3,(H,21,25)/t16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione has a molecular weight of 372.42 g/mol, XLogP of 0.12, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is sourced from PubChem (CID 126549685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).