[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C32H52O2 — CID 162999315

About [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 162999315) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 162999315
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C)CC[C@@]23C)C1(C)C
• InChI: InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21-,24+,25+,26-,27+,29+,30+,31+,32-/m1/s1
• InChIKey: UDXDFWBZZQHDRO-QQGYQTMFSA-N
• XLogP: 8.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 162999315) is [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The InChIKey is UDXDFWBZZQHDRO-QQGYQTMFSA-N. The full InChI is InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21-,24+,25+,26-,27+,29+,30+,31+,32-/m1/s1.

What are the key properties of [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 468.77 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 162999315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).