(1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid

C54H80O6 — CID 162866304

About (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid

(1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid (PubChem CID 162866304) has the molecular formula C54H80O6 and a molecular weight of 825.23 g/mol. Its IUPAC name is (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
• PubChem CID: 162866304
• Molecular Formula: C54H80O6
• Molecular Weight: 825.23 g/mol
• Exact Mass: 824.60
• IUPAC Name: (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
• SMILES: CCC[C@H]1[C@@]23CC[C@@]45C#CC[C@@H](CCC6CCCC6)CC[C@@]6(CC[C@@]4(C)[C@@H]2[C@H](O)C[C@]1(O)O[C@H]3Cc1ccc(CCOC)cc1)[C@@H]1C[C@](C)(C(=O)O)CC[C@@]1(C)CC[C@@]65C
• InChI: InChI=1S/C54H80O6/c1-7-11-42-53-32-31-52-23-10-14-38(16-15-37-12-8-9-13-37)21-24-51(43-36-48(3,46(56)57)26-25-47(43,2)27-29-50(51,52)5)30-28-49(52,4)45(53)41(55)35-54(42,58)60-44(53)34-40-19-17-39(18-20-40)22-33-59-6/h17-20,37-38,41-45,55,58H,7-9,11-16,21-22,24-36H2,1-6H3,(H,56,57)/t38-,41+,42-,43+,44-,45-,47-,48+,49-,50-,51+,52-,53+,54-/m0/s1
• InChIKey: JEHIXXAXVIXCDK-MVKPVTTQSA-N
• XLogP: 11.33
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.23
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?

The IUPAC name of (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid (CID 162866304) is (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid.

What is the SMILES notation for (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?

The canonical SMILES for (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid is CCC[C@H]1[C@@]23CC[C@@]45C#CC[C@@H](CCC6CCCC6)CC[C@@]6(CC[C@@]4(C)[C@@H]2[C@H](O)C[C@]1(O)O[C@H]3Cc1ccc(CCOC)cc1)[C@@H]1C[C@](C)(C(=O)O)CC[C@@]1(C)CC[C@@]65C.

What is the InChIKey of (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?

The InChIKey is JEHIXXAXVIXCDK-MVKPVTTQSA-N. The full InChI is InChI=1S/C54H80O6/c1-7-11-42-53-32-31-52-23-10-14-38(16-15-37-12-8-9-13-37)21-24-51(43-36-48(3,46(56)57)26-25-47(43,2)27-29-50(51,52)5)30-28-49(52,4)45(53)41(55)35-54(42,58)60-44(53)34-40-19-17-39(18-20-40)22-33-59-6/h17-20,37-38,41-45,55,58H,7-9,11-16,21-22,24-36H2,1-6H3,(H,56,57)/t38-,41+,42-,43+,44-,45-,47-,48+,49-,50-,51+,52-,53+,54-/m0/s1.

What are the key properties of (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?

(1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid has a molecular weight of 825.23 g/mol, XLogP of 11.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid is sourced from PubChem (CID 162866304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).