tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C33H53NO7 — CID 58311289

IUPACtert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCCCCO[C@@H](C)[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/C33H53NO7/c1-8-9-16-25(35)30(38)22-15-13-11-10-12-14-17-40-21(2)23(19-27(37)41-32(3,4)5)31(39)34-20-24-28(33(24,6)7)29(34)26(36)18-22/h8,21-24,28-30,38H,1,9-20H2,2-7H3/t21-,22+,23-,24-,28-,29+,30?/m0/s1
InChIKeyVMLNVHMMHAWVKQ-YMRFCHCUSA-N
MW575.79 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311289) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311289
Molecular FormulaC33H53NO7
Molecular Weight575.79 g/mol
Exact Mass575.38
IUPAC Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCCCCO[C@@H](C)[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/C33H53NO7/c1-8-9-16-25(35)30(38)22-15-13-11-10-12-14-17-40-21(2)23(19-27(37)41-32(3,4)5)31(39)34-20-24-28(33(24,6)7)29(34)26(36)18-22/h8,21-24,28-30,38H,1,9-20H2,2-7H3/t21-,22+,23-,24-,28-,29+,30?/m0/s1
InChIKeyVMLNVHMMHAWVKQ-YMRFCHCUSA-N
XLogP5.05
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311289) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C=CCCC(=O)C(O)[C@@H]1CCCCCCCO[C@@H](C)[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,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is VMLNVHMMHAWVKQ-YMRFCHCUSA-N. The full InChI is InChI=1S/C33H53NO7/c1-8-9-16-25(35)30(38)22-15-13-11-10-12-14-17-40-21(2)23(19-27(37)41-32(3,4)5)31(39)34-20-24-28(33(24,6)7)29(34)26(36)18-22/h8,21-24,28-30,38H,1,9-20H2,2-7H3/t21-,22+,23-,24-,28-,29+,30?/m0/s1.
What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 575.79 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).