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

C22H34O5 — CID 71654752

IUPAC(1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@]23C[C@]1(C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C22H34O5/c1-13(23)27-17-11-22-12-19(17,2)9-6-14(22)20(3)7-5-8-21(4,18(25)26)15(20)10-16(22)24/h14-17,24H,5-12H2,1-4H3,(H,25,26)/t14-,15-,16-,17+,19-,20-,21+,22+/m0/s1
InChIKeyMSLCEMYYLUMFEP-ILFRUASBSA-N
MW378.51 g/mol
LogP3.78
Rot. Bonds2

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

(1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 71654752) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID71654752
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@]23C[C@]1(C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C22H34O5/c1-13(23)27-17-11-22-12-19(17,2)9-6-14(22)20(3)7-5-8-21(4,18(25)26)15(20)10-16(22)24/h14-17,24H,5-12H2,1-4H3,(H,25,26)/t14-,15-,16-,17+,19-,20-,21+,22+/m0/s1
InChIKeyMSLCEMYYLUMFEP-ILFRUASBSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 71654752) is (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23C[C@]1(C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O.
What is the InChIKey of (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is MSLCEMYYLUMFEP-ILFRUASBSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(23)27-17-11-22-12-19(17,2)9-6-14(22)20(3)7-5-8-21(4,18(25)26)15(20)10-16(22)24/h14-17,24H,5-12H2,1-4H3,(H,25,26)/t14-,15-,16-,17+,19-,20-,21+,22+/m0/s1.
What are the key properties of (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 378.51 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,9S,10S,13S,14R)-14-acetyloxy-2-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 71654752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).