tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C34H53NO8 — CID 58311047

IUPACtert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(=O)OC(C(=O)CC1CC1)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C34H53NO8/c1-21(36)42-31(27(38)16-22-13-14-22)23-12-10-8-7-9-11-15-41-20-24(18-28(39)43-33(2,3)4)32(40)35-19-25-29(34(25,5)6)30(35)26(37)17-23/h22-25,29-31H,7-20H2,1-6H3/t23-,24+,25+,29+,30-,31?/m1/s1
InChIKeyFDSRPEKYRUVECA-IQXIZNNBSA-N
MW603.80 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311047) has the molecular formula C34H53NO8 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311047
Molecular FormulaC34H53NO8
Molecular Weight603.80 g/mol
Exact Mass603.38
IUPAC Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(=O)OC(C(=O)CC1CC1)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C34H53NO8/c1-21(36)42-31(27(38)16-22-13-14-22)23-12-10-8-7-9-11-15-41-20-24(18-28(39)43-33(2,3)4)32(40)35-19-25-29(34(25,5)6)30(35)26(37)17-23/h22-25,29-31H,7-20H2,1-6H3/t23-,24+,25+,29+,30-,31?/m1/s1
InChIKeyFDSRPEKYRUVECA-IQXIZNNBSA-N
XLogP5.06
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311047) is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is CC(=O)OC(C(=O)CC1CC1)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is FDSRPEKYRUVECA-IQXIZNNBSA-N. The full InChI is InChI=1S/C34H53NO8/c1-21(36)42-31(27(38)16-22-13-14-22)23-12-10-8-7-9-11-15-41-20-24(18-28(39)43-33(2,3)4)32(40)35-19-25-29(34(25,5)6)30(35)26(37)17-23/h22-25,29-31H,7-20H2,1-6H3/t23-,24+,25+,29+,30-,31?/m1/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 603.80 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).