[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

C27H42O7 — CID 13066527

IUPAC[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILESCC[C@@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C27H42O7/c1-9-22-14-17(4)23(30)12-11-16(3)13-18(5)24(10-2)34-26(31)15-25(32-20(7)28)19(6)27(22)33-21(8)29/h11-13,17-19,22,24-25,27H,9-10,14-15H2,1-8H3/b12-11+,16-13+/t17-,18-,19+,22-,24-,25-,27-/m1/s1
InChIKeyXHCJBECRRYJDIJ-AANZBURSSA-N
MW478.63 g/mol
LogP4.97
Rot. Bonds4

About [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 13066527) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
PubChem CID13066527
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILESCC[C@@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C27H42O7/c1-9-22-14-17(4)23(30)12-11-16(3)13-18(5)24(10-2)34-26(31)15-25(32-20(7)28)19(6)27(22)33-21(8)29/h11-13,17-19,22,24-25,27H,9-10,14-15H2,1-8H3/b12-11+,16-13+/t17-,18-,19+,22-,24-,25-,27-/m1/s1
InChIKeyXHCJBECRRYJDIJ-AANZBURSSA-N
XLogP4.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate with MolForge

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Related Compounds

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CID 90658349
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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The IUPAC name of [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 13066527) is [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.
What is the SMILES notation for [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The canonical SMILES for [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is CC[C@@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The InChIKey is XHCJBECRRYJDIJ-AANZBURSSA-N. The full InChI is InChI=1S/C27H42O7/c1-9-22-14-17(4)23(30)12-11-16(3)13-18(5)24(10-2)34-26(31)15-25(32-20(7)28)19(6)27(22)33-21(8)29/h11-13,17-19,22,24-25,27H,9-10,14-15H2,1-8H3/b12-11+,16-13+/t17-,18-,19+,22-,24-,25-,27-/m1/s1.
What are the key properties of [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 478.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 13066527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).