(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

C30H46O4 — CID 162961980

About (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid (PubChem CID 162961980) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
• PubChem CID: 162961980
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
• SMILES: CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
• InChI: InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h16,18,20-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t18-,20-,21-,23+,27-,28-,29-,30+/m1/s1
• InChIKey: WHCVLLICQVBWRA-FUMZTGLTSA-N
• XLogP: 6.41
• 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	470.69
LogP ≤ 5	6.41
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 (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid (CID 162961980) is (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1.

What is the InChIKey of (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid?

The InChIKey is WHCVLLICQVBWRA-FUMZTGLTSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h16,18,20-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t18-,20-,21-,23+,27-,28-,29-,30+/m1/s1.

What are the key properties of (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid?

(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid is sourced from PubChem (CID 162961980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).