(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate

C41H64O8 — CID 123153513

IUPAC(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate
SMILESC#CC(C)(C)C(C)(C)OC(=O)OC1C=CC(C)C(O)C(C)CC(C)CCC(O)C(C)C(C(C)C=CC=C)OC(=O)C=CC=CC(C)C(O)C1
InChIInChI=1S/C41H64O8/c1-13-15-18-30(6)38-32(8)34(42)24-21-27(3)25-31(7)37(45)29(5)22-23-33(47-39(46)49-41(11,12)40(9,10)14-2)26-35(43)28(4)19-16-17-20-36(44)48-38/h2,13,15-20,22-23,27-35,37-38,42-43,45H,1,21,24-26H2,3-12H3
InChIKeyPNGOHNMHDPLEIY-UHFFFAOYSA-N
MW684.96 g/mol
LogP7.74
Rot. Bonds6

About (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate

(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate (PubChem CID 123153513) has the molecular formula C41H64O8 and a molecular weight of 684.96 g/mol. Its IUPAC name is (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate.

Molecular Properties

Compound Name(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate
PubChem CID123153513
Molecular FormulaC41H64O8
Molecular Weight684.96 g/mol
Exact Mass684.46
IUPAC Name(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate
SMILESC#CC(C)(C)C(C)(C)OC(=O)OC1C=CC(C)C(O)C(C)CC(C)CCC(O)C(C)C(C(C)C=CC=C)OC(=O)C=CC=CC(C)C(O)C1
InChIInChI=1S/C41H64O8/c1-13-15-18-30(6)38-32(8)34(42)24-21-27(3)25-31(7)37(45)29(5)22-23-33(47-39(46)49-41(11,12)40(9,10)14-2)26-35(43)28(4)19-16-17-20-36(44)48-38/h2,13,15-20,22-23,27-35,37-38,42-43,45H,1,21,24-26H2,3-12H3
InChIKeyPNGOHNMHDPLEIY-UHFFFAOYSA-N
XLogP7.74
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.96
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 25108201
[(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
(1S,2R,3E,5Z,9S,10S,11R,14S,16S,17R,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,14,16,18,23,23-heptamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-7-one
CID 117815524
[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] methyl carbonate
CID 117815527
[(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17R,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-4,14,16-trihydroxy-3,7,9,11,17-pentamethyl-22-oxo-1-oxacyclodocosa-12,18,20-trien-10-yl] hydrogen carbonate
CID 117815531
[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-8-yl] methyl carbonate
CID 117815532
[(1S,2R,3E,5Z,9S,10S,11R,14S,16S,17R,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl] acetate
CID 117815534
[(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17R,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-4,14,16-trihydroxy-3,7,9,11,17-pentamethyl-22-oxo-1-oxacyclodocosa-12,18,20-trien-10-yl] methyl carbonate
CID 117815535
[(2S,3S,4R,7S,9S,10R,11S,12Z,14S,16S,17R,18E,20Z)-2-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,16-trihydroxy-3,7,9,11,17-pentamethyl-22-oxo-1-oxacyclodocosa-12,18,20-trien-4-yl] methyl carbonate
CID 117815537
[(1S,2R,3E,5Z,9S,10S,11R,14S,16S,17R,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl] methyl carbonate
CID 117815540
[(1S,2R,3E,5Z,9S,10S,11R,14S,16S,17R,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-17-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-11-yl] methyl carbonate
CID 117815541

Frequently Asked Questions

What is the IUPAC name of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate?
The IUPAC name of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate (CID 123153513) is (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate.
What is the SMILES notation for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate?
The canonical SMILES for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate is C#CC(C)(C)C(C)(C)OC(=O)OC1C=CC(C)C(O)C(C)CC(C)CCC(O)C(C)C(C(C)C=CC=C)OC(=O)C=CC=CC(C)C(O)C1.
What is the InChIKey of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate?
The InChIKey is PNGOHNMHDPLEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O8/c1-13-15-18-30(6)38-32(8)34(42)24-21-27(3)25-31(7)37(45)29(5)22-23-33(47-39(46)49-41(11,12)40(9,10)14-2)26-35(43)28(4)19-16-17-20-36(44)48-38/h2,13,15-20,22-23,27-35,37-38,42-43,45H,1,21,24-26H2,3-12H3.
What are the key properties of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate?
(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate has a molecular weight of 684.96 g/mol, XLogP of 7.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate is sourced from PubChem (CID 123153513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).