(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C25H38O4 — CID 163048969

IUPAC(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@@H]4[C@](COC(=O)CC(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C25H38O4/c1-16(2)12-21(26)29-15-25(22(27)28)10-5-9-23(4)19-7-6-18-14-24(19,13-17(18)3)11-8-20(23)25/h16,18-20H,3,5-15H2,1-2,4H3,(H,27,28)/t18-,19+,20+,23+,24-,25+/m1/s1
InChIKeyZVYOCLMPZOESDV-CINVYTOMSA-N
MW402.58 g/mol
LogP5.61
Rot. Bonds5

About (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 163048969) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID163048969
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@@H]4[C@](COC(=O)CC(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C25H38O4/c1-16(2)12-21(26)29-15-25(22(27)28)10-5-9-23(4)19-7-6-18-14-24(19,13-17(18)3)11-8-20(23)25/h16,18-20H,3,5-15H2,1-2,4H3,(H,27,28)/t18-,19+,20+,23+,24-,25+/m1/s1
InChIKeyZVYOCLMPZOESDV-CINVYTOMSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 163048969) is (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)CC(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ZVYOCLMPZOESDV-CINVYTOMSA-N. The full InChI is InChI=1S/C25H38O4/c1-16(2)12-21(26)29-15-25(22(27)28)10-5-9-23(4)19-7-6-18-14-24(19,13-17(18)3)11-8-20(23)25/h16,18-20H,3,5-15H2,1-2,4H3,(H,27,28)/t18-,19+,20+,23+,24-,25+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 402.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R)-9-methyl-5-(3-methylbutanoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 163048969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).