(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C28H42O5 — CID 164617403

IUPAC(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)C1CCCCC1)C2=O
InChIInChI=1S/C28H42O5/c1-25-14-10-21-26(2)12-7-13-27(3,24(31)32)20(26)11-15-28(21,17-25)19(22(25)29)16-33-23(30)18-8-5-4-6-9-18/h18-21H,4-17H2,1-3H3,(H,31,32)/t19-,20+,21+,25+,26-,27-,28-/m1/s1
InChIKeyOXHZHKVGGOBRLB-LXASDSRTSA-N
MW458.64 g/mol
LogP5.79
Rot. Bonds4

About (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 164617403) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID164617403
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)C1CCCCC1)C2=O
InChIInChI=1S/C28H42O5/c1-25-14-10-21-26(2)12-7-13-27(3,24(31)32)20(26)11-15-28(21,17-25)19(22(25)29)16-33-23(30)18-8-5-4-6-9-18/h18-21H,4-17H2,1-3H3,(H,31,32)/t19-,20+,21+,25+,26-,27-,28-/m1/s1
InChIKeyOXHZHKVGGOBRLB-LXASDSRTSA-N
XLogP5.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

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Ent-kauran-17,19-dioic acid
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ent-16beta-Methoxy-19-kauranoic acid
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CID 46233487
Bonianic Acid B
CID 53356108
methyl (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 54586327
5,9,13-Trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 314424
Ent-19-Acetoxy-16a-kauran-17-carboxylic acid
CID 73657054
Annoglabasin E
CID 75969210
16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acid
CID 44411588

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 164617403) is (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)C1CCCCC1)C2=O.
What is the InChIKey of (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is OXHZHKVGGOBRLB-LXASDSRTSA-N. The full InChI is InChI=1S/C28H42O5/c1-25-14-10-21-26(2)12-7-13-27(3,24(31)32)20(26)11-15-28(21,17-25)19(22(25)29)16-33-23(30)18-8-5-4-6-9-18/h18-21H,4-17H2,1-3H3,(H,31,32)/t19-,20+,21+,25+,26-,27-,28-/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 458.64 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,13S,15R)-15-(cyclohexanecarbonyloxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 164617403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).