(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H25NO4 — CID 98228872

IUPAC(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C28H25NO4/c1-3-33-18-14-12-17(13-15-18)29-26(31)24-23-19-8-4-6-10-21(19)28(16(2)30,25(24)27(29)32)22-11-7-5-9-20(22)23/h4-16,23-25,30H,3H2,1-2H3/t16-,23?,24+,25+,28?/m0/s1
InChIKeyNKLNEMXFGBGNNF-PGCQCANASA-N
MW439.51 g/mol
LogP4.02
Rot. Bonds4

About (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 98228872) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID98228872
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C28H25NO4/c1-3-33-18-14-12-17(13-15-18)29-26(31)24-23-19-8-4-6-10-21(19)28(16(2)30,25(24)27(29)32)22-11-7-5-9-20(22)23/h4-16,23-25,30H,3H2,1-2H3/t16-,23?,24+,25+,28?/m0/s1
InChIKeyNKLNEMXFGBGNNF-PGCQCANASA-N
XLogP4.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 92847459
(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 30024012
(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 92905381
(15S,19S)-1-[(1S)-1-methoxyethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102264587
(15R,19R)-17-(3-chlorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6547786
(15R,19S)-17-(3-bromophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98425714
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
(15R,19S)-1-methyl-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2177157
1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5182529
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7788229
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 98228872) is (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@H]3C2=O)cc1.
What is the InChIKey of (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is NKLNEMXFGBGNNF-PGCQCANASA-N. The full InChI is InChI=1S/C28H25NO4/c1-3-33-18-14-12-17(13-15-18)29-26(31)24-23-19-8-4-6-10-21(19)28(16(2)30,25(24)27(29)32)22-11-7-5-9-20(22)23/h4-16,23-25,30H,3H2,1-2H3/t16-,23?,24+,25+,28?/m0/s1.
What are the key properties of (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 439.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 98228872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).