(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C25H38O6 — CID 102056175

IUPAC(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC/C=C(/C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3
InChIInChI=1S/C25H38O6/c1-5-15(2)20(27)31-14-25(30)13-24-10-7-18-22(3,8-6-9-23(18,4)21(28)29)19(24)11-17(26)16(25)12-24/h5,16-19,26,30H,6-14H2,1-4H3,(H,28,29)/b15-5-/t16-,17+,18-,19-,22+,23+,24-,25+/m0/s1
InChIKeyLCNRKZPRBJXKGZ-IPKGVIKJSA-N
MW434.57 g/mol
LogP3.70
Rot. Bonds4

About (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 102056175) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID102056175
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC/C=C(/C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3
InChIInChI=1S/C25H38O6/c1-5-15(2)20(27)31-14-25(30)13-24-10-7-18-22(3,8-6-9-23(18,4)21(28)29)19(24)11-17(26)16(25)12-24/h5,16-19,26,30H,6-14H2,1-4H3,(H,28,29)/b15-5-/t16-,17+,18-,19-,22+,23+,24-,25+/m0/s1
InChIKeyLCNRKZPRBJXKGZ-IPKGVIKJSA-N
XLogP3.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
(1'R,2S,4'S,5'S,9'S,10'S,13'R,15'R)-5',9'-dimethyl-15'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162902282
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 102056175) is (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C/C=C(/C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LCNRKZPRBJXKGZ-IPKGVIKJSA-N. The full InChI is InChI=1S/C25H38O6/c1-5-15(2)20(27)31-14-25(30)13-24-10-7-18-22(3,8-6-9-23(18,4)21(28)29)19(24)11-17(26)16(25)12-24/h5,16-19,26,30H,6-14H2,1-4H3,(H,28,29)/b15-5-/t16-,17+,18-,19-,22+,23+,24-,25+/m0/s1.
What are the key properties of (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 434.57 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 102056175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).