(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C30H40O4 — CID 163642757

About (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 163642757) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• PubChem CID: 163642757
• Molecular Formula: C30H40O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.29
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)O)CC(C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C30H40O4/c1-17-15-26(3,25(33)34)16-23-27(17,4)10-12-29(6)22-9-8-19-18(2)24(32)21(31)14-20(19)28(22,5)11-13-30(23,29)7/h8-9,14,17,23,32H,10-13,15-16H2,1-7H3,(H,33,34)/t17?,23-,26+,27-,28-,29+,30-/m0/s1
• InChIKey: IFRCVHHWRZZOFS-NUVYVUPHSA-N
• XLogP: 6.94
• TPSA: 74.60 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	464.65
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 163642757) is (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)O)CC(C)[C@]3(C)CC[C@]12C.

What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The InChIKey is IFRCVHHWRZZOFS-NUVYVUPHSA-N. The full InChI is InChI=1S/C30H40O4/c1-17-15-26(3,25(33)34)16-23-27(17,4)10-12-29(6)22-9-8-19-18(2)24(32)21(31)14-20(19)28(22,5)11-13-30(23,29)7/h8-9,14,17,23,32H,10-13,15-16H2,1-7H3,(H,33,34)/t17?,23-,26+,27-,28-,29+,30-/m0/s1.

What are the key properties of (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 464.65 g/mol, XLogP of 6.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 163642757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).