(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C30H40O5 — CID 146609688

About (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 146609688) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• PubChem CID: 146609688
• Molecular Formula: C30H40O5
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.29
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• SMILES: CC[C@@]12CC[C@]3(C)C(=CC(=O)c4c3cc(O)c(O)c4C)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
• InChI: InChI=1S/C30H40O5/c1-7-30-13-11-28(5)18-14-20(32)24(33)17(2)23(18)19(31)15-21(28)29(30,6)12-10-26(3)8-9-27(4,25(34)35)16-22(26)30/h14-15,22,32-33H,7-13,16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: YIGSXTSIRIUZGP-NLVUKCNFSA-N
• XLogP: 6.67
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 146609688) is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CC[C@@]12CC[C@]3(C)C(=CC(=O)c4c3cc(O)c(O)c4C)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12.

What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The InChIKey is YIGSXTSIRIUZGP-NLVUKCNFSA-N. The full InChI is InChI=1S/C30H40O5/c1-7-30-13-11-28(5)18-14-20(32)24(33)17(2)23(18)19(31)15-21(28)29(30,6)12-10-26(3)8-9-27(4,25(34)35)16-22(26)30/h14-15,22,32-33H,7-13,16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1.

What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 480.65 g/mol, XLogP of 6.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 146609688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).