(1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

C30H46O5 — CID 162977584

About (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

(1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (PubChem CID 162977584) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
• PubChem CID: 162977584
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2[C@@H]1O)C=C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]2CC[C@]13C
• InChI: InChI=1S/C30H46O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8-9,18-20,22-23,31-33H,10-16H2,1-7H3,(H,34,35)/t18-,19-,20-,22+,23+,27+,28-,29-,30+/m1/s1
• InChIKey: UWGUURZRNLDUKU-VRHRBPNCSA-N
• XLogP: 5.10
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?

The IUPAC name of (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (CID 162977584) is (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2[C@@H]1O)C=C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]2CC[C@]13C.

What is the InChIKey of (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?

The InChIKey is UWGUURZRNLDUKU-VRHRBPNCSA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8-9,18-20,22-23,31-33H,10-16H2,1-7H3,(H,34,35)/t18-,19-,20-,22+,23+,27+,28-,29-,30+/m1/s1.

What are the key properties of (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?

(1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.10, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162977584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).