(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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate

C58H92N2O9 — CID 159106693

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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
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.C=CCCC(=O)C(OC(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/C30H47NO5.C28H45NO4/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22;1-5-6-16-22(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/h6,20,22-23,26-28H,1,7-19H2,2-5H3;5,19-21,24-26,32H,1,6-18H2,2-4H3/t20-,22+,23-,26-,27+,28?;19-,20+,21-,24-,25+,26?/m00/s1
InChIKeyKDYYZYBIOWDHLY-VKTXLTJGSA-N
MW961.38 g/mol
LogP10.77
Rot. Bonds11

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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate

(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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate (PubChem CID 159106693) has the molecular formula C58H92N2O9 and a molecular weight of 961.38 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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate.

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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
PubChem CID159106693
Molecular FormulaC58H92N2O9
Molecular Weight961.38 g/mol
Exact Mass960.68
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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
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.C=CCCC(=O)C(OC(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/C30H47NO5.C28H45NO4/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22;1-5-6-16-22(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/h6,20,22-23,26-28H,1,7-19H2,2-5H3;5,19-21,24-26,32H,1,6-18H2,2-4H3/t20-,22+,23-,26-,27+,28?;19-,20+,21-,24-,25+,26?/m00/s1
InChIKeyKDYYZYBIOWDHLY-VKTXLTJGSA-N
XLogP10.77
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.38
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate with MolForge

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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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate (CID 159106693) 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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate.
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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate 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.C=CCCC(=O)C(OC(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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
The InChIKey is KDYYZYBIOWDHLY-VKTXLTJGSA-N. The full InChI is InChI=1S/C30H47NO5.C28H45NO4/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22;1-5-6-16-22(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/h6,20,22-23,26-28H,1,7-19H2,2-5H3;5,19-21,24-26,32H,1,6-18H2,2-4H3/t20-,22+,23-,26-,27+,28?;19-,20+,21-,24-,25+,26?/m00/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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
(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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate has a molecular weight of 961.38 g/mol, XLogP of 10.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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;[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate is sourced from PubChem (CID 159106693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).