[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde

C54H86N2O8 — CID 158428761

IUPAC[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde
SMILESCC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C31H49NO5.C23H37NO3/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36;1-16-11-9-7-5-4-6-8-10-12-17(15-25)13-19(26)21-20-18(23(20,2)3)14-24(21)22(16)27/h20,22-24,27-29H,5-19H2,1-4H3;15-18,20-21H,4-14H2,1-3H3/t20-,23+,24-,27-,28+,29?;16-,17+,18-,20-,21+/m00/s1
InChIKeyHBJUVOZPSMGBLB-KVCVCAKJSA-N
MW891.29 g/mol
LogP10.30
Rot. Bonds7

About [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde

[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde (PubChem CID 158428761) has the molecular formula C54H86N2O8 and a molecular weight of 891.29 g/mol. Its IUPAC name is [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde.

Molecular Properties

Compound Name[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde
PubChem CID158428761
Molecular FormulaC54H86N2O8
Molecular Weight891.29 g/mol
Exact Mass890.64
IUPAC Name[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde
SMILESCC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C31H49NO5.C23H37NO3/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36;1-16-11-9-7-5-4-6-8-10-12-17(15-25)13-19(26)21-20-18(23(20,2)3)14-24(21)22(16)27/h20,22-24,27-29H,5-19H2,1-4H3;15-18,20-21H,4-14H2,1-3H3/t20-,23+,24-,27-,28+,29?;16-,17+,18-,20-,21+/m00/s1
InChIKeyHBJUVOZPSMGBLB-KVCVCAKJSA-N
XLogP10.30
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.29
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde?
The IUPAC name of [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde (CID 158428761) is [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde.
What is the SMILES notation for [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde?
The canonical SMILES for [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde is CC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde?
The InChIKey is HBJUVOZPSMGBLB-KVCVCAKJSA-N. The full InChI is InChI=1S/C31H49NO5.C23H37NO3/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36;1-16-11-9-7-5-4-6-8-10-12-17(15-25)13-19(26)21-20-18(23(20,2)3)14-24(21)22(16)27/h20,22-24,27-29H,5-19H2,1-4H3;15-18,20-21H,4-14H2,1-3H3/t20-,23+,24-,27-,28+,29?;16-,17+,18-,20-,21+/m00/s1.
What are the key properties of [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde?
[4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde has a molecular weight of 891.29 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-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]butyl] acetate;(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carbaldehyde is sourced from PubChem (CID 158428761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).