(1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

C30H46O4 — CID 162875544

About (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

(1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid (PubChem CID 162875544) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
• PubChem CID: 162875544
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: WFSVWMKYCNCEAW-IJSFCNNZSA-N
• XLogP: 6.43
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
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 (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The IUPAC name of (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid (CID 162875544) is (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid.

What is the SMILES notation for (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The canonical SMILES for (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The InChIKey is WFSVWMKYCNCEAW-IJSFCNNZSA-N. The full InChI is InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1.

What are the key properties of (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

(1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid is sourced from PubChem (CID 162875544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).