[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

C21H31NO8 — CID 162872242

IUPAC[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
SMILESCC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)C2=O
InChIInChI=1S/C21H31NO8/c1-6-15-18(29-13(3)23)12(2)21(4,27)20(26)28-11-14-7-9-22(5)10-8-16(17(14)24)30-19(15)25/h7,12,15-16,18,27H,6,8-11H2,1-5H3/t12-,15+,16-,18-,21-/m1/s1
InChIKeyBRHFNKAWPNHEJL-NAIAUTCVSA-N
MW425.48 g/mol
LogP0.63
Rot. Bonds2

About [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate (PubChem CID 162872242) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
PubChem CID162872242
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
SMILESCC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)C2=O
InChIInChI=1S/C21H31NO8/c1-6-15-18(29-13(3)23)12(2)21(4,27)20(26)28-11-14-7-9-22(5)10-8-16(17(14)24)30-19(15)25/h7,12,15-16,18,27H,6,8-11H2,1-5H3/t12-,15+,16-,18-,21-/m1/s1
InChIKeyBRHFNKAWPNHEJL-NAIAUTCVSA-N
XLogP0.63
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate?
The IUPAC name of [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate (CID 162872242) is [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate.
What is the SMILES notation for [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate?
The canonical SMILES for [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate is CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)C2=O.
What is the InChIKey of [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate?
The InChIKey is BRHFNKAWPNHEJL-NAIAUTCVSA-N. The full InChI is InChI=1S/C21H31NO8/c1-6-15-18(29-13(3)23)12(2)21(4,27)20(26)28-11-14-7-9-22(5)10-8-16(17(14)24)30-19(15)25/h7,12,15-16,18,27H,6,8-11H2,1-5H3/t12-,15+,16-,18-,21-/m1/s1.
What are the key properties of [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate?
[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate has a molecular weight of 425.48 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate is sourced from PubChem (CID 162872242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).