(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

C29H33N3O5 — CID 90228479

IUPAC(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
SMILESO=C1N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)C(=O)N1Cc1ccc(O)cc1
InChIInChI=1S/C29H33N3O5/c33-21-6-3-19(4-7-21)16-32-25(35)28(30-26(32)36)9-10-29(37)24-13-20-5-8-22(34)14-23(20)27(29,17-28)11-12-31(24)15-18-1-2-18/h3-8,14,18,24,33-34,37H,1-2,9-13,15-17H2,(H,30,36)/t24-,27-,28+,29-/m1/s1
InChIKeyCGNSABRGRWAZOK-DAUHHZGYSA-N
MW503.60 g/mol
LogP2.78
Rot. Bonds4

About (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

(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 (PubChem CID 90228479) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90228479
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(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
SMILESO=C1N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)C(=O)N1Cc1ccc(O)cc1
InChIInChI=1S/C29H33N3O5/c33-21-6-3-19(4-7-21)16-32-25(35)28(30-26(32)36)9-10-29(37)24-13-20-5-8-22(34)14-23(20)27(29,17-28)11-12-31(24)15-18-1-2-18/h3-8,14,18,24,33-34,37H,1-2,9-13,15-17H2,(H,30,36)/t24-,27-,28+,29-/m1/s1
InChIKeyCGNSABRGRWAZOK-DAUHHZGYSA-N
XLogP2.78
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)C(=O)N1Cc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is CGNSABRGRWAZOK-DAUHHZGYSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-21-6-3-19(4-7-21)16-32-25(35)28(30-26(32)36)9-10-29(37)24-13-20-5-8-22(34)14-23(20)27(29,17-28)11-12-31(24)15-18-1-2-18/h3-8,14,18,24,33-34,37H,1-2,9-13,15-17H2,(H,30,36)/t24-,27-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90228479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).