[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

C21H29NO8 — CID 6440206

IUPAC[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@]3(C[C@H]1C)O[C@@H]3C)C2=O
InChIInChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1
InChIKeyRNNVXCSFOWGBQP-MWTIQZJTSA-N
MW423.46 g/mol
LogP0.79
Rot. Bonds1

About [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate (PubChem CID 6440206) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
PubChem CID6440206
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@]3(C[C@H]1C)O[C@@H]3C)C2=O
InChIInChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1
InChIKeyRNNVXCSFOWGBQP-MWTIQZJTSA-N
XLogP0.79
TPSA111.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate with MolForge

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Related Compounds

Senkirkine
CID 5281752
(1R,2'S,3'S,6R,7R)-7-Hydroxy-3',6,7,14-tetramethylspiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione
CID 6438142
Petasitenine
CID 5281741
Neosenkirkine
CID 6442498
Ligularidine
CID 6440207
Neoligularidine
CID 6440920
[(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
CID 76323199
4,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)-
CID 5358779
Anonamine
CID 44559774
Renardine
CID 5363853
(4S,6R,7S)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate
CID 22310115
(6S,1R,7R,19R,20R)-7-hydroxy-6,7,14,19-tetramethyl-2,9-dioxa-14-azaspiro[bicyc lo[9.5.1]heptadecane-4,3'-oxirane]-11-ene-3,8,17-trione
CID 7566707

Frequently Asked Questions

What is the IUPAC name of [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate?
The IUPAC name of [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate (CID 6440206) is [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate.
What is the SMILES notation for [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate?
The canonical SMILES for [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate is CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@]3(C[C@H]1C)O[C@@H]3C)C2=O.
What is the InChIKey of [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate?
The InChIKey is RNNVXCSFOWGBQP-MWTIQZJTSA-N. The full InChI is InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1.
What are the key properties of [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate?
[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate has a molecular weight of 423.46 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate is sourced from PubChem (CID 6440206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).