(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one

C41H60O8 — CID 143020915

IUPAC(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one
SMILESCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(=O)c6ccccc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H60O8/c1-8-35-39(5,44)19-17-32-33(45-35)18-20-40(6)37(46-32)23-34-38(49-40)30(43)24-41(7)36(47-34)22-27(4)31(48-41)16-12-13-25(2)26(3)21-29(42)28-14-10-9-11-15-28/h9-11,13-15,21,27,30-38,43-44H,8,12,16-20,22-24H2,1-7H3/b25-13+,26-21+
InChIKeyWWYBFILJCFVURA-LPUPHVAQSA-N
MW680.92 g/mol
LogP7.05
Rot. Bonds7

About (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one

(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one (PubChem CID 143020915) has the molecular formula C41H60O8 and a molecular weight of 680.92 g/mol. Its IUPAC name is (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one
PubChem CID143020915
Molecular FormulaC41H60O8
Molecular Weight680.92 g/mol
Exact Mass680.43
IUPAC Name(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one
SMILESCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(=O)c6ccccc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C41H60O8/c1-8-35-39(5,44)19-17-32-33(45-35)18-20-40(6)37(46-32)23-34-38(49-40)30(43)24-41(7)36(47-34)22-27(4)31(48-41)16-12-13-25(2)26(3)21-29(42)28-14-10-9-11-15-28/h9-11,13-15,21,27,30-38,43-44H,8,12,16-20,22-24H2,1-7H3/b25-13+,26-21+
InChIKeyWWYBFILJCFVURA-LPUPHVAQSA-N
XLogP7.05
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one (CID 143020915) is (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one is CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C(=O)c6ccccc6)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one?
The InChIKey is WWYBFILJCFVURA-LPUPHVAQSA-N. The full InChI is InChI=1S/C41H60O8/c1-8-35-39(5,44)19-17-32-33(45-35)18-20-40(6)37(46-32)23-34-38(49-40)30(43)24-41(7)36(47-34)22-27(4)31(48-41)16-12-13-25(2)26(3)21-29(42)28-14-10-9-11-15-28/h9-11,13-15,21,27,30-38,43-44H,8,12,16-20,22-24H2,1-7H3/b25-13+,26-21+.
What are the key properties of (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one?
(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one has a molecular weight of 680.92 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one is sourced from PubChem (CID 143020915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).