[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate

C28H43NO6 — CID 176515042

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)CCCCCN(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H43NO6/c1-16-14-27-17(2)12-20-22(26(20,3)4)19(24(27)33)13-18(15-30)23(32)28(27,34)25(16)35-21(31)10-8-7-9-11-29(5)6/h13-14,17,19-20,22-23,25,30,32,34H,7-12,15H2,1-6H3/t17-,19+,20-,22+,23-,25+,27+,28+/m1/s1
InChIKeyGUBOIWUQCLYUMB-GFOGTWSLSA-N
MW489.65 g/mol
LogP2.49
Rot. Bonds8

About [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate (PubChem CID 176515042) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate
PubChem CID176515042
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)CCCCCN(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H43NO6/c1-16-14-27-17(2)12-20-22(26(20,3)4)19(24(27)33)13-18(15-30)23(32)28(27,34)25(16)35-21(31)10-8-7-9-11-29(5)6/h13-14,17,19-20,22-23,25,30,32,34H,7-12,15H2,1-6H3/t17-,19+,20-,22+,23-,25+,27+,28+/m1/s1
InChIKeyGUBOIWUQCLYUMB-GFOGTWSLSA-N
XLogP2.49
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate with MolForge

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Related Compounds

[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
CID 622252
[(4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
CID 71721754
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 578829
[4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
CID 163002388
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 130252566
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
CID 130293813
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 171320151
[(4S,5S,6R,10S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 154730629
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate;methane
CID 159296526
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] but-2-ynoate
CID 73350864
(1S,4S,5R,6S,9S,10R,12R,14R)-4-decoxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 162953279
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate (CID 176515042) is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)CCCCCN(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate?
The InChIKey is GUBOIWUQCLYUMB-GFOGTWSLSA-N. The full InChI is InChI=1S/C28H43NO6/c1-16-14-27-17(2)12-20-22(26(20,3)4)19(24(27)33)13-18(15-30)23(32)28(27,34)25(16)35-21(31)10-8-7-9-11-29(5)6/h13-14,17,19-20,22-23,25,30,32,34H,7-12,15H2,1-6H3/t17-,19+,20-,22+,23-,25+,27+,28+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate has a molecular weight of 489.65 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 6-(dimethylamino)hexanoate is sourced from PubChem (CID 176515042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).