[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate

C36H56O8 — CID 86763292

IUPAC[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C36H56O8/c1-10-11-14-26(5)36-28(7)32(39)20-17-23(2)21-27(6)35(41)25(4)18-19-31(42-29(8)37)22-33(43-30(9)38)24(3)15-12-13-16-34(40)44-36/h10-16,18-19,23-28,31-33,35-36,39,41H,1,17,20-22H2,2-9H3/b14-11-,15-12+,16-13-,19-18-/t23-,24+,25-,26-,27-,28-,31+,32+,33-,35-,36-/m0/s1
InChIKeyDJJUPKFZXOPHAU-PECUSGFBSA-N
MW616.84 g/mol
LogP6.28
Rot. Bonds5

About [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate

[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate (PubChem CID 86763292) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate.

Molecular Properties

Compound Name[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate
PubChem CID86763292
Molecular FormulaC36H56O8
Molecular Weight616.84 g/mol
Exact Mass616.40
IUPAC Name[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C36H56O8/c1-10-11-14-26(5)36-28(7)32(39)20-17-23(2)21-27(6)35(41)25(4)18-19-31(42-29(8)37)22-33(43-30(9)38)24(3)15-12-13-16-34(40)44-36/h10-16,18-19,23-28,31-33,35-36,39,41H,1,17,20-22H2,2-9H3/b14-11-,15-12+,16-13-,19-18-/t23-,24+,25-,26-,27-,28-,31+,32+,33-,35-,36-/m0/s1
InChIKeyDJJUPKFZXOPHAU-PECUSGFBSA-N
XLogP6.28
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate?
The IUPAC name of [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate (CID 86763292) is [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate.
What is the SMILES notation for [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate?
The canonical SMILES for [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate?
The InChIKey is DJJUPKFZXOPHAU-PECUSGFBSA-N. The full InChI is InChI=1S/C36H56O8/c1-10-11-14-26(5)36-28(7)32(39)20-17-23(2)21-27(6)35(41)25(4)18-19-31(42-29(8)37)22-33(43-30(9)38)24(3)15-12-13-16-34(40)44-36/h10-16,18-19,23-28,31-33,35-36,39,41H,1,17,20-22H2,2-9H3/b14-11-,15-12+,16-13-,19-18-/t23-,24+,25-,26-,27-,28-,31+,32+,33-,35-,36-/m0/s1.
What are the key properties of [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate?
[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate has a molecular weight of 616.84 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-8-acetyloxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] acetate is sourced from PubChem (CID 86763292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).