(2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C32H47NO2S — CID 53472588

About (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 53472588) has the molecular formula C32H47NO2S and a molecular weight of 509.80 g/mol. Its IUPAC name is (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

• Compound Name: (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• PubChem CID: 53472588
• Molecular Formula: C32H47NO2S
• Molecular Weight: 509.80 g/mol
• Exact Mass: 509.33
• IUPAC Name: (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6nc(C)sc6C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C32H47NO2S/c1-18(2)20-11-14-32(27(34)35)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22-26(36-19(3)33-22)28(4,5)23(29)12-13-31(24,30)8/h20-21,23-25H,1,9-17H2,2-8H3,(H,34,35)/t20?,21?,23?,24?,25?,29-,30+,31+,32-/m0/s1
• InChIKey: QXMDTALZYCTSAB-QVVCRHRASA-N
• XLogP: 8.21
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The IUPAC name of (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 53472588) is (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[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 (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The canonical SMILES for (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6nc(C)sc6C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The InChIKey is QXMDTALZYCTSAB-QVVCRHRASA-N. The full InChI is InChI=1S/C32H47NO2S/c1-18(2)20-11-14-32(27(34)35)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22-26(36-19(3)33-22)28(4,5)23(29)12-13-31(24,30)8/h20-21,23-25H,1,9-17H2,2-8H3,(H,34,35)/t20?,21?,23?,24?,25?,29-,30+,31+,32-/m0/s1.

What are the key properties of (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

(2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 509.80 g/mol, XLogP of 8.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 53472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).