(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

C26H38O6 — CID 139076936

IUPAC(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
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C26H38O6/c1-6-32-22(29)19-15-12-18-24(4)9-7-10-25(5,23(30)31)17(24)8-11-26(18,20(19)21(27)28)13-16(15)14(2)3/h13-15,17-20H,6-12H2,1-5H3,(H,27,28)(H,30,31)/t15-,17+,18+,19+,20-,24-,25+,26-/m0/s1
InChIKeyALLRSRWMWZQMTR-MYKMSFAPSA-N
MW446.58 g/mol
LogP4.78
Rot. Bonds5

About (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

(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 (PubChem CID 139076936) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139076936
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(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
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C26H38O6/c1-6-32-22(29)19-15-12-18-24(4)9-7-10-25(5,23(30)31)17(24)8-11-26(18,20(19)21(27)28)13-16(15)14(2)3/h13-15,17-20H,6-12H2,1-5H3,(H,27,28)(H,30,31)/t15-,17+,18+,19+,20-,24-,25+,26-/m0/s1
InChIKeyALLRSRWMWZQMTR-MYKMSFAPSA-N
XLogP4.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
(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,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,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
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
(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
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,4R,5R,9S,10R,12S,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 41007795
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3.
What is the InChIKey of (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?
The InChIKey is ALLRSRWMWZQMTR-MYKMSFAPSA-N. The full InChI is InChI=1S/C26H38O6/c1-6-32-22(29)19-15-12-18-24(4)9-7-10-25(5,23(30)31)17(24)8-11-26(18,20(19)21(27)28)13-16(15)14(2)3/h13-15,17-20H,6-12H2,1-5H3,(H,27,28)(H,30,31)/t15-,17+,18+,19+,20-,24-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139076936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).