(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid

C24H40NO9P — CID 162980119

IUPAC(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid
SMILESCN(C)C(/C=C\C(=O)O)[C@H](O)/C=C/[C@@](C)(O)[C@@H](CC(O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C24H40NO9P/c1-24(30,16-15-21(27)20(25(2)3)13-14-23(28)29)22(34-35(31,32)33)17-19(26)12-8-7-11-18-9-5-4-6-10-18/h7-8,11-16,18-22,26-27,30H,4-6,9-10,17H2,1-3H3,(H,28,29)(H2,31,32,33)/b11-7-,12-8-,14-13-,16-15+/t19?,20?,21-,22-,24-/m1/s1
InChIKeyJQMRWKPAJQOQLP-ODPXWWGOSA-N
MW517.56 g/mol
LogP2.15
Rot. Bonds14

About (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid

(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid (PubChem CID 162980119) has the molecular formula C24H40NO9P and a molecular weight of 517.56 g/mol. Its IUPAC name is (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid.

Molecular Properties

Compound Name(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid
PubChem CID162980119
Molecular FormulaC24H40NO9P
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Name(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid
SMILESCN(C)C(/C=C\C(=O)O)[C@H](O)/C=C/[C@@](C)(O)[C@@H](CC(O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C24H40NO9P/c1-24(30,16-15-21(27)20(25(2)3)13-14-23(28)29)22(34-35(31,32)33)17-19(26)12-8-7-11-18-9-5-4-6-10-18/h7-8,11-16,18-22,26-27,30H,4-6,9-10,17H2,1-3H3,(H,28,29)(H2,31,32,33)/b11-7-,12-8-,14-13-,16-15+/t19?,20?,21-,22-,24-/m1/s1
InChIKeyJQMRWKPAJQOQLP-ODPXWWGOSA-N
XLogP2.15
TPSA167.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid?
The IUPAC name of (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid (CID 162980119) is (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid.
What is the SMILES notation for (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid?
The canonical SMILES for (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid is CN(C)C(/C=C\C(=O)O)[C@H](O)/C=C/[C@@](C)(O)[C@@H](CC(O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O.
What is the InChIKey of (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid?
The InChIKey is JQMRWKPAJQOQLP-ODPXWWGOSA-N. The full InChI is InChI=1S/C24H40NO9P/c1-24(30,16-15-21(27)20(25(2)3)13-14-23(28)29)22(34-35(31,32)33)17-19(26)12-8-7-11-18-9-5-4-6-10-18/h7-8,11-16,18-22,26-27,30H,4-6,9-10,17H2,1-3H3,(H,28,29)(H2,31,32,33)/b11-7-,12-8-,14-13-,16-15+/t19?,20?,21-,22-,24-/m1/s1.
What are the key properties of (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid?
(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid has a molecular weight of 517.56 g/mol, XLogP of 2.15, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid is sourced from PubChem (CID 162980119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).