sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

C48H59NaO12 — CID 161439169

IUPACsodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)OC(C)C.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H24O4.2C15H18O4.Na/c1-4-10-16(19)11-7-5-6-8-12-17(20)13-9-14-18(21)22-15(2)3;2*1-2-8-13(16)9-5-3-4-6-10-14(17)11-7-12-15(18)19;/h1,5-7,11,15-17,19-20H,9-10,13-14H2,2-3H3;2*1,3-5,9,13-14,16-17H,7-8,11-12H2,(H,18,19);/q;;;+1/p-1/b6-5+,11-7+;2*4-3+,9-5+;/t16-,17-;2*13-,14-;/m111./s1
InChIKeyVZAUJSLSDFPMKL-YYBMRVSUSA-M
MW850.98 g/mol
LogP-0.16
Rot. Bonds22

About sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (PubChem CID 161439169) has the molecular formula C48H59NaO12 and a molecular weight of 850.98 g/mol. Its IUPAC name is sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Namesodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
PubChem CID161439169
Molecular FormulaC48H59NaO12
Molecular Weight850.98 g/mol
Exact Mass850.39
IUPAC Namesodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)OC(C)C.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H24O4.2C15H18O4.Na/c1-4-10-16(19)11-7-5-6-8-12-17(20)13-9-14-18(21)22-15(2)3;2*1-2-8-13(16)9-5-3-4-6-10-14(17)11-7-12-15(18)19;/h1,5-7,11,15-17,19-20H,9-10,13-14H2,2-3H3;2*1,3-5,9,13-14,16-17H,7-8,11-12H2,(H,18,19);/q;;;+1/p-1/b6-5+,11-7+;2*4-3+,9-5+;/t16-,17-;2*13-,14-;/m111./s1
InChIKeyVZAUJSLSDFPMKL-YYBMRVSUSA-M
XLogP-0.16
TPSA225.11 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate with MolForge

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Related Compounds

ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 163571161
(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
CID 91433711
(5S,8E,10E)-5-hydroxypentadeca-8,10-dien-6,14-diynoic acid
CID 45275265
ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
sodium (5S,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 45275266
sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 45275478
ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
CID 45275695
(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid
CID 46872409
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 58461641
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
CID 153310863

Frequently Asked Questions

What is the IUPAC name of sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (CID 161439169) is sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)O.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)OC(C)C.C#CC[C@@H](O)/C=C/C=C/C#C[C@@H](O)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The InChIKey is VZAUJSLSDFPMKL-YYBMRVSUSA-M. The full InChI is InChI=1S/C18H24O4.2C15H18O4.Na/c1-4-10-16(19)11-7-5-6-8-12-17(20)13-9-14-18(21)22-15(2)3;2*1-2-8-13(16)9-5-3-4-6-10-14(17)11-7-12-15(18)19;/h1,5-7,11,15-17,19-20H,9-10,13-14H2,2-3H3;2*1,3-5,9,13-14,16-17H,7-8,11-12H2,(H,18,19);/q;;;+1/p-1/b6-5+,11-7+;2*4-3+,9-5+;/t16-,17-;2*13-,14-;/m111./s1.
What are the key properties of sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate has a molecular weight of 850.98 g/mol, XLogP of -0.16, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 161439169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).