(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol

C30H52O2 — CID 22294660

About (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol

(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol (PubChem CID 22294660) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
• PubChem CID: 22294660
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
• SMILES: C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC[C@@H]1C
• InChI: InChI=1S/C30H52O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h18-25,31-32H,9-17H2,1-8H3/t18-,19+,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: ANTKPKAOTMYXBE-OMPPKOPKSA-N
• XLogP: 7.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol (CID 22294660) is (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol.

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

The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol is C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC[C@@H]1C.

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

The InChIKey is ANTKPKAOTMYXBE-OMPPKOPKSA-N. The full InChI is InChI=1S/C30H52O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h18-25,31-32H,9-17H2,1-8H3/t18-,19+,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1.

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

(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol has a molecular weight of 444.74 g/mol, XLogP of 7.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol is sourced from PubChem (CID 22294660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).