(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid

C20H30O4 — CID 102004619

IUPAC(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H]4C[C@H](O[C@@]4(C)[C@H]1O)[C@@H]23
InChIInChI=1S/C20H30O4/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-11-9-12(14(17)20)24-19(11,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13-,14-,15+,17+,18+,19+,20+/m0/s1
InChIKeyRNEBMVMFRKVVMY-GOCTUUHOSA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds1

About (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid

(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid (PubChem CID 102004619) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID102004619
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H]4C[C@H](O[C@@]4(C)[C@H]1O)[C@@H]23
InChIInChI=1S/C20H30O4/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-11-9-12(14(17)20)24-19(11,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13-,14-,15+,17+,18+,19+,20+/m0/s1
InChIKeyRNEBMVMFRKVVMY-GOCTUUHOSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid with MolForge

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Related Compounds

(1R,6R,9R,10S,11S,13S,14R,16S)-5,5,9,13-tetramethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-6,16-diol
CID 10615674
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
CID 25077176
(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
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(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
(1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23260141
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859325

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid (CID 102004619) is (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid is C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H]4C[C@H](O[C@@]4(C)[C@H]1O)[C@@H]23.
What is the InChIKey of (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The InChIKey is RNEBMVMFRKVVMY-GOCTUUHOSA-N. The full InChI is InChI=1S/C20H30O4/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-11-9-12(14(17)20)24-19(11,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13-,14-,15+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid is sourced from PubChem (CID 102004619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).