(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate

C42H66O8 — CID 123353439

IUPAC(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate
SMILESC#CC(C)(C)CC(C)(C)OC(=O)OC1C(C)C=CC(O)CC(O)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C
InChIInChI=1S/C42H66O8/c1-13-15-18-30(5)39-33(8)35(44)24-21-28(3)25-32(7)38(49-40(47)50-42(11,12)27-41(9,10)14-2)31(6)22-23-34(43)26-36(45)29(4)19-16-17-20-37(46)48-39/h2,13,15-20,22-23,28-36,38-39,43-45H,1,21,24-27H2,3-12H3
InChIKeyFMHYFGFPZTWKMF-UHFFFAOYSA-N
MW698.98 g/mol
LogP8.13
Rot. Bonds7

About (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate

(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate (PubChem CID 123353439) has the molecular formula C42H66O8 and a molecular weight of 698.98 g/mol. Its IUPAC name is (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate.

Molecular Properties

Compound Name(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate
PubChem CID123353439
Molecular FormulaC42H66O8
Molecular Weight698.98 g/mol
Exact Mass698.48
IUPAC Name(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate
SMILESC#CC(C)(C)CC(C)(C)OC(=O)OC1C(C)C=CC(O)CC(O)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C
InChIInChI=1S/C42H66O8/c1-13-15-18-30(5)39-33(8)35(44)24-21-28(3)25-32(7)38(49-40(47)50-42(11,12)27-41(9,10)14-2)31(6)22-23-34(43)26-36(45)29(4)19-16-17-20-37(46)48-39/h2,13,15-20,22-23,28-36,38-39,43-45H,1,21,24-27H2,3-12H3
InChIKeyFMHYFGFPZTWKMF-UHFFFAOYSA-N
XLogP8.13
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 58.13
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'}

Analyze (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate with MolForge

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Related Compounds

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(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
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Mycoticin A
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14,16,18,20,22,24,26,28-Octahydroxy-15,31-dimethyl-32-(propan-2-yl)-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
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Dermostatin
CID 6433558
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(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
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
32-Ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 3074004

Frequently Asked Questions

What is the IUPAC name of (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate?
The IUPAC name of (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate (CID 123353439) is (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate.
What is the SMILES notation for (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate?
The canonical SMILES for (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate is C#CC(C)(C)CC(C)(C)OC(=O)OC1C(C)C=CC(O)CC(O)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C.
What is the InChIKey of (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate?
The InChIKey is FMHYFGFPZTWKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O8/c1-13-15-18-30(5)39-33(8)35(44)24-21-28(3)25-32(7)38(49-40(47)50-42(11,12)27-41(9,10)14-2)31(6)22-23-34(43)26-36(45)29(4)19-16-17-20-37(46)48-39/h2,13,15-20,22-23,28-36,38-39,43-45H,1,21,24-27H2,3-12H3.
What are the key properties of (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate?
(2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate has a molecular weight of 698.98 g/mol, XLogP of 8.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-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) 2,4,4-trimethylhex-5-yn-2-yl carbonate is sourced from PubChem (CID 123353439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).