(1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid

C34H50O6 — CID 162912534

About (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid

(1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid (PubChem CID 162912534) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid
• PubChem CID: 162912534
• Molecular Formula: C34H50O6
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.36
• IUPAC Name: (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid
• SMILES: C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@]56CC[C@](O)(O5)C(C)(C)[C@@H]6CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
• InChI: InChI=1S/C34H50O6/c1-9-20(2)26(35)39-25-19-28(3,4)18-22-21-10-11-24-31(8,30(21,7)14-15-32(22,25)27(36)37)13-12-23-29(5,6)34(38)17-16-33(23,24)40-34/h9-10,22-25,38H,11-19H2,1-8H3,(H,36,37)/b20-9-/t22-,23-,24-,25+,30+,31+,32-,33+,34-/m0/s1
• InChIKey: DJIAUMWQRRBXNT-IQNJHLSNSA-N
• XLogP: 6.81
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid?

The IUPAC name of (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid (CID 162912534) is (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid.

What is the SMILES notation for (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid?

The canonical SMILES for (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid is C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@]56CC[C@](O)(O5)C(C)(C)[C@@H]6CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O.

What is the InChIKey of (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid?

The InChIKey is DJIAUMWQRRBXNT-IQNJHLSNSA-N. The full InChI is InChI=1S/C34H50O6/c1-9-20(2)26(35)39-25-19-28(3,4)18-22-21-10-11-24-31(8,30(21,7)14-15-32(22,25)27(36)37)13-12-23-29(5,6)34(38)17-16-33(23,24)40-34/h9-10,22-25,38H,11-19H2,1-8H3,(H,36,37)/b20-9-/t22-,23-,24-,25+,30+,31+,32-,33+,34-/m0/s1.

What are the key properties of (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid?

(1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid has a molecular weight of 554.77 g/mol, XLogP of 6.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,10R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricos-4-ene-11-carboxylic acid is sourced from PubChem (CID 162912534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).