(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid

C25H37NO5 — CID 46854324

IUPAC(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@H]3CN[C@H](C(=O)O)C3)(CC1=O)C2
InChIInChI=1S/C25H37NO5/c1-22-9-5-18-23(2)7-4-8-24(3,17(23)6-10-25(18,14-22)12-19(22)27)21(30)31-15-11-16(20(28)29)26-13-15/h15-18,26H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17+,18+,22+,23-,24-,25+/m1/s1
InChIKeyWMLRBPWVTUPEGS-NABYMWJJSA-N
MW431.57 g/mol
LogP3.72
Rot. Bonds3

About (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 46854324) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
PubChem CID46854324
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@H]3CN[C@H](C(=O)O)C3)(CC1=O)C2
InChIInChI=1S/C25H37NO5/c1-22-9-5-18-23(2)7-4-8-24(3,17(23)6-10-25(18,14-22)12-19(22)27)21(30)31-15-11-16(20(28)29)26-13-15/h15-18,26H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17+,18+,22+,23-,24-,25+/m1/s1
InChIKeyWMLRBPWVTUPEGS-NABYMWJJSA-N
XLogP3.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 51136551
(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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate
CID 169442668
(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 42601332
(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
2-(4-methylpiperazin-1-yl)ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 177393766
triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium
CID 122180227
triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium
CID 122180229
triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 122180223
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330
benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
CID 90667346

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid (CID 46854324) is (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@H]3CN[C@H](C(=O)O)C3)(CC1=O)C2.
What is the InChIKey of (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is WMLRBPWVTUPEGS-NABYMWJJSA-N. The full InChI is InChI=1S/C25H37NO5/c1-22-9-5-18-23(2)7-4-8-24(3,17(23)6-10-25(18,14-22)12-19(22)27)21(30)31-15-11-16(20(28)29)26-13-15/h15-18,26H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17+,18+,22+,23-,24-,25+/m1/s1.
What are the key properties of (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 431.57 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46854324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).