(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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

C38H53N3O2 — CID 162640851

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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
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([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H53N3O2/c1-23(2)26-16-19-38(33(42)43)21-20-36(7)27(31(26)38)14-15-30-35(6)22-28-32(34(4,5)29(35)17-18-37(30,36)8)41(40-39-28)24(3)25-12-10-9-11-13-25/h9-13,24,26-27,29-31H,1,14-22H2,2-8H3,(H,42,43)/t24-,26-,27+,29-,30+,31+,35-,36+,37+,38-/m0/s1
InChIKeyJMXBHSQNTXTMLG-UWJDILLBSA-N
MW583.86 g/mol
LogP8.64
Rot. Bonds4

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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 (PubChem CID 162640851) has the molecular formula C38H53N3O2 and a molecular weight of 583.86 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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
PubChem CID162640851
Molecular FormulaC38H53N3O2
Molecular Weight583.86 g/mol
Exact Mass583.41
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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
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([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H53N3O2/c1-23(2)26-16-19-38(33(42)43)21-20-36(7)27(31(26)38)14-15-30-35(6)22-28-32(34(4,5)29(35)17-18-37(30,36)8)41(40-39-28)24(3)25-12-10-9-11-13-25/h9-13,24,26-27,29-31H,1,14-22H2,2-8H3,(H,42,43)/t24-,26-,27+,29-,30+,31+,35-,36+,37+,38-/m0/s1
InChIKeyJMXBHSQNTXTMLG-UWJDILLBSA-N
XLogP8.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 58.64
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)-2,9,9,13,14-pentamethyl-7-[(1S)-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 with MolForge

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5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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 162640851) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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 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([C@@H](C)c7ccccc7)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)-2,9,9,13,14-pentamethyl-7-[(1S)-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?
The InChIKey is JMXBHSQNTXTMLG-UWJDILLBSA-N. The full InChI is InChI=1S/C38H53N3O2/c1-23(2)26-16-19-38(33(42)43)21-20-36(7)27(31(26)38)14-15-30-35(6)22-28-32(34(4,5)29(35)17-18-37(30,36)8)41(40-39-28)24(3)25-12-10-9-11-13-25/h9-13,24,26-27,29-31H,1,14-22H2,2-8H3,(H,42,43)/t24-,26-,27+,29-,30+,31+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-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 has a molecular weight of 583.86 g/mol, XLogP of 8.64, 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)-2,9,9,13,14-pentamethyl-7-[(1S)-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 is sourced from PubChem (CID 162640851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).