17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione

C41H68O5 — CID 164829544

IUPAC17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39(44)41(46,40(45)37-42)38(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h18-22,24,26,28,30,32,34,36,40,42,45-46H,3-17,23,25,27,29,31,33,35,37H2,1-2H3
InChIKeyCEBIHVHMAFTVLO-UHFFFAOYSA-N
MW640.99 g/mol
LogP10.17
Rot. Bonds32

About 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione

17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione (PubChem CID 164829544) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
PubChem CID164829544
Molecular FormulaC41H68O5
Molecular Weight640.99 g/mol
Exact Mass640.51
IUPAC Name17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39(44)41(46,40(45)37-42)38(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h18-22,24,26,28,30,32,34,36,40,42,45-46H,3-17,23,25,27,29,31,33,35,37H2,1-2H3
InChIKeyCEBIHVHMAFTVLO-UHFFFAOYSA-N
XLogP10.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione with MolForge

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Related Compounds

11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate
CID 54536727
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910

Frequently Asked Questions

What is the IUPAC name of 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione?
The IUPAC name of 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione (CID 164829544) is 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione.
What is the SMILES notation for 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione?
The canonical SMILES for 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione?
The InChIKey is CEBIHVHMAFTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39(44)41(46,40(45)37-42)38(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h18-22,24,26,28,30,32,34,36,40,42,45-46H,3-17,23,25,27,29,31,33,35,37H2,1-2H3.
What are the key properties of 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione?
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione has a molecular weight of 640.99 g/mol, XLogP of 10.17, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione is sourced from PubChem (CID 164829544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).