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

C30H50O6 — CID 162909043

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

(4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 162909043) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 162909043
• Molecular Formula: C30H50O6
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.36
• IUPAC Name: (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C30H50O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18-,19-,20-,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1
• InChIKey: LALOWACZDQVTOO-FMODFMTCSA-N
• XLogP: 4.23
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (CID 162909043) is (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is LALOWACZDQVTOO-FMODFMTCSA-N. The full InChI is InChI=1S/C30H50O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18-,19-,20-,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1.

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

(4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 506.72 g/mol, XLogP of 4.23, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162909043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).