(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid

C24H34O6 — CID 23307899

IUPAC(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
SMILESCC(C)C1=C[C@@]23CCC4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC1[C@H](C(=O)O)[C@@H]3C(=O)O
InChIInChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13?,15?,16-,17-,18+,22-,23+,24-/m0/s1
InChIKeyPXYRCOIAFZBLBN-YGDLVOEPSA-N
MW418.53 g/mol
LogP4.30
Rot. Bonds4

About (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid

(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid (PubChem CID 23307899) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid.

Molecular Properties

Compound Name(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
PubChem CID23307899
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
SMILESCC(C)C1=C[C@@]23CCC4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC1[C@H](C(=O)O)[C@@H]3C(=O)O
InChIInChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13?,15?,16-,17-,18+,22-,23+,24-/m0/s1
InChIKeyPXYRCOIAFZBLBN-YGDLVOEPSA-N
XLogP4.30
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid with MolForge

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Related Compounds

(1S,4R,5R,9R,10R,12R,13R,14R)-13-ethoxycarbonyl-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxylic acid
CID 139076936
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
(1R,4R,5R,9R,10S,12R,15S,16S)-15,16-dicyano-5,9-dimethyl-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylic acid
CID 98572575
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride
CID 134158962
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 5322210
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-15-phenyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657308
13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 90132731
(1R,4S,5R,9S,10R,12R,13S,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 163074417
diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
CID 134158549

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid?
The IUPAC name of (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid (CID 23307899) is (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid.
What is the SMILES notation for (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid?
The canonical SMILES for (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid is CC(C)C1=C[C@@]23CCC4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC1[C@H](C(=O)O)[C@@H]3C(=O)O.
What is the InChIKey of (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid?
The InChIKey is PXYRCOIAFZBLBN-YGDLVOEPSA-N. The full InChI is InChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13?,15?,16-,17-,18+,22-,23+,24-/m0/s1.
What are the key properties of (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid?
(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid is sourced from PubChem (CID 23307899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).