[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate

C32H50O3 — CID 162893200

About [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate

[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate (PubChem CID 162893200) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
• PubChem CID: 162893200
• Molecular Formula: C32H50O3
• Molecular Weight: 482.75 g/mol
• Exact Mass: 482.38
• IUPAC Name: [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
• SMILES: CC(=O)O[C@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(35-21(3)33)27-30(7)14-12-25(34)28(4,5)24(30)11-15-32(27,31)9/h18-20,23-24,26-27H,10-17H2,1-9H3/t19-,20+,23+,24+,26+,27-,29-,30+,31-,32-/m1/s1
• InChIKey: HPSURLDNPFSTIU-ROVUVQIGSA-N
• XLogP: 7.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.75
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate?

The IUPAC name of [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate (CID 162893200) is [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate.

What is the SMILES notation for [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate?

The canonical SMILES for [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12.

What is the InChIKey of [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate?

The InChIKey is HPSURLDNPFSTIU-ROVUVQIGSA-N. The full InChI is InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(35-21(3)33)27-30(7)14-12-25(34)28(4,5)24(30)11-15-32(27,31)9/h18-20,23-24,26-27H,10-17H2,1-9H3/t19-,20+,23+,24+,26+,27-,29-,30+,31-,32-/m1/s1.

What are the key properties of [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate?

[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate has a molecular weight of 482.75 g/mol, XLogP of 7.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate is sourced from PubChem (CID 162893200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).