(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol

C30H52O3 — CID 25028111

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

(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (PubChem CID 25028111) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.

Molecular Properties

• Compound Name: (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
• PubChem CID: 25028111
• Molecular Formula: C30H52O3
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
• SMILES: CC1(C)CC[C@]2(CO)CC[C@]3(C)C(C(O)CC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C30H52O3/c1-25(2)12-14-30(18-31)15-13-29(7)24(19(30)17-25)20(32)16-22-27(5)10-9-23(33)26(3,4)21(27)8-11-28(22,29)6/h19-24,31-33H,8-18H2,1-7H3/t19?,20?,21?,22?,23-,24?,27+,28-,29-,30-/m1/s1
• InChIKey: DJPXQGGSIIDFGE-ARLBMATHSA-N
• XLogP: 6.19
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (CID 25028111) is (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.

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

The canonical SMILES for (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(C(O)CC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is DJPXQGGSIIDFGE-ARLBMATHSA-N. The full InChI is InChI=1S/C30H52O3/c1-25(2)12-14-30(18-31)15-13-29(7)24(19(30)17-25)20(32)16-22-27(5)10-9-23(33)26(3,4)21(27)8-11-28(22,29)6/h19-24,31-33H,8-18H2,1-7H3/t19?,20?,21?,22?,23-,24?,27+,28-,29-,30-/m1/s1.

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

(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol has a molecular weight of 460.74 g/mol, XLogP of 6.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is sourced from PubChem (CID 25028111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).