(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C28H45NO4 — CID 58311291

IUPAC(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H45NO4/c1-5-6-16-22(30)26(32)20-15-13-11-9-7-8-10-12-14-19(2)27(33)29-18-21-24(28(21,3)4)25(29)23(31)17-20/h5,19-21,24-26,32H,1,6-18H2,2-4H3/t19-,20+,21-,24-,25+,26?/m0/s1
InChIKeyZQPCDFGNSUUNQA-LLDBLTNMSA-N
MW459.67 g/mol
LogP5.10
Rot. Bonds5

About (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311291) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311291
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C28H45NO4/c1-5-6-16-22(30)26(32)20-15-13-11-9-7-8-10-12-14-19(2)27(33)29-18-21-24(28(21,3)4)25(29)23(31)17-20/h5,19-21,24-26,32H,1,6-18H2,2-4H3/t19-,20+,21-,24-,25+,26?/m0/s1
InChIKeyZQPCDFGNSUUNQA-LLDBLTNMSA-N
XLogP5.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311291) is (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C=CCCC(=O)C(O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is ZQPCDFGNSUUNQA-LLDBLTNMSA-N. The full InChI is InChI=1S/C28H45NO4/c1-5-6-16-22(30)26(32)20-15-13-11-9-7-8-10-12-14-19(2)27(33)29-18-21-24(28(21,3)4)25(29)23(31)17-20/h5,19-21,24-26,32H,1,6-18H2,2-4H3/t19-,20+,21-,24-,25+,26?/m0/s1.
What are the key properties of (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 459.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).