(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C37H50FN3O2 — CID 164610241

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H50FN3O2/c1-22(2)25-14-17-37(32(42)43)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)41(40-39-27)21-23-8-10-24(38)11-9-23/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,42,43)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyKTZLYIHGQLRQDZ-UZPZGRELSA-N
MW587.82 g/mol
LogP8.22
Rot. Bonds4

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164610241) has the molecular formula C37H50FN3O2 and a molecular weight of 587.82 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
PubChem CID164610241
Molecular FormulaC37H50FN3O2
Molecular Weight587.82 g/mol
Exact Mass587.39
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H50FN3O2/c1-22(2)25-14-17-37(32(42)43)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)41(40-39-27)21-23-8-10-24(38)11-9-23/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,42,43)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyKTZLYIHGQLRQDZ-UZPZGRELSA-N
XLogP8.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.82
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid with MolForge

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Related Compounds

HCoV-229E-IN-1
CID 162640851
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-benzyl-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164611483
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164615086
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1R)-1-phenylethyl]-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164626215
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 155534159
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164610223
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(4-methylphenyl)methyl]-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164614517
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-1-phenylethyl]-20-propan-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164620027
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164628220
[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
CID 164614124
(1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164616968
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone
CID 122471573

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164610241) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The InChIKey is KTZLYIHGQLRQDZ-UZPZGRELSA-N. The full InChI is InChI=1S/C37H50FN3O2/c1-22(2)25-14-17-37(32(42)43)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)41(40-39-27)21-23-8-10-24(38)11-9-23/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,42,43)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 587.82 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).