2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid

C23H35NO3 — CID 134180066

IUPAC2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCC(=O)O)[C@@H]2CC[C@]1(C)C3
InChIInChI=1S/C23H35NO3/c1-15-12-23-11-7-16-21(3,17(23)6-10-20(15,2)14-23)8-5-9-22(16,4)19(27)24-13-18(25)26/h16-17H,1,5-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,17-,20+,21+,22+,23+/m0/s1
InChIKeyVXMJYRQRGOFROJ-RRJVNCKPSA-N
MW373.54 g/mol
LogP4.55
Rot. Bonds3

About 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid

2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid (PubChem CID 134180066) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
PubChem CID134180066
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCC(=O)O)[C@@H]2CC[C@]1(C)C3
InChIInChI=1S/C23H35NO3/c1-15-12-23-11-7-16-21(3,17(23)6-10-20(15,2)14-23)8-5-9-22(16,4)19(27)24-13-18(25)26/h16-17H,1,5-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,17-,20+,21+,22+,23+/m0/s1
InChIKeyVXMJYRQRGOFROJ-RRJVNCKPSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330
methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
CID 158642735
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-N-(2-piperidin-1-ylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 177493405
(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601326
(1R,5R,9S,13S)-5-(2-hydroxyacetyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one;(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 167658545
potassium (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 72720706
5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 157411109
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866608
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid (CID 134180066) is 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCC(=O)O)[C@@H]2CC[C@]1(C)C3.
What is the InChIKey of 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid?
The InChIKey is VXMJYRQRGOFROJ-RRJVNCKPSA-N. The full InChI is InChI=1S/C23H35NO3/c1-15-12-23-11-7-16-21(3,17(23)6-10-20(15,2)14-23)8-5-9-22(16,4)19(27)24-13-18(25)26/h16-17H,1,5-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,17-,20+,21+,22+,23+/m0/s1.
What are the key properties of 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid?
2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid has a molecular weight of 373.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 134180066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).