(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid

C23H34O4 — CID 162978269

IUPAC(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]2C[C@]3(C)[C@@H]4C[C@]12C[C@@]43C
InChIInChI=1S/C23H34O4/c1-13(24)27-17-9-14-19(2,7-6-8-20(14,3)18(25)26)15-10-21(4)16-11-23(15,17)12-22(16,21)5/h14-17H,6-12H2,1-5H3,(H,25,26)/t14-,15-,16-,17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyNLDXAZWXVUJQQN-LDMDYXHZSA-N
MW374.52 g/mol
LogP4.66
Rot. Bonds2

About (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid

(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid (PubChem CID 162978269) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
PubChem CID162978269
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]2C[C@]3(C)[C@@H]4C[C@]12C[C@@]43C
InChIInChI=1S/C23H34O4/c1-13(24)27-17-9-14-19(2,7-6-8-20(14,3)18(25)26)15-10-21(4)16-11-23(15,17)12-22(16,21)5/h14-17H,6-12H2,1-5H3,(H,25,26)/t14-,15-,16-,17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyNLDXAZWXVUJQQN-LDMDYXHZSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(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
2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162896313
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162959257
(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,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
(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
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1S,4R,5R,9S,10S,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693890
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 5477845

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid (CID 162978269) is (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid is CC(=O)O[C@H]1C[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]2C[C@]3(C)[C@@H]4C[C@]12C[C@@]43C.
What is the InChIKey of (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
The InChIKey is NLDXAZWXVUJQQN-LDMDYXHZSA-N. The full InChI is InChI=1S/C23H34O4/c1-13(24)27-17-9-14-19(2,7-6-8-20(14,3)18(25)26)15-10-21(4)16-11-23(15,17)12-22(16,21)5/h14-17H,6-12H2,1-5H3,(H,25,26)/t14-,15-,16-,17-,19+,20-,21+,22-,23+/m0/s1.
What are the key properties of (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid?
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid has a molecular weight of 374.52 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162978269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).