(1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C30H48O4 — CID 57199477

About (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 57199477) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 57199477
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-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@@]5(C)C[C@H](O)CC(C)(CO)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H48O4/c1-18-9-12-30(25(33)34)14-13-28(5)21(24(30)19(18)2)7-8-23-27(4)16-20(32)15-26(3,17-31)22(27)10-11-29(23,28)6/h7,18-20,22-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,20-,22?,23-,24+,26?,27+,28-,29-,30+/m1/s1
• InChIKey: AHYMTOFUOMRLER-YGIRRUOMSA-N
• XLogP: 6.06
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 57199477) is (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-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@@]5(C)C[C@H](O)CC(C)(CO)C5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is AHYMTOFUOMRLER-YGIRRUOMSA-N. The full InChI is InChI=1S/C30H48O4/c1-18-9-12-30(25(33)34)14-13-28(5)21(24(30)19(18)2)7-8-23-27(4)16-20(32)15-26(3,17-31)22(27)10-11-29(23,28)6/h7,18-20,22-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,20-,22?,23-,24+,26?,27+,28-,29-,30+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

(1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 57199477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).