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

C32H50O3 — CID 10005489

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

[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 10005489) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate
• PubChem CID: 10005489
• Molecular Formula: C32H50O3
• Molecular Weight: 482.75 g/mol
• Exact Mass: 482.38
• IUPAC Name: [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@@]1(C)CC[C@@]2(C)CCC(C)(C)C[C@H]2[C@]1(C)CC3
• InChI: InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)21-10-13-31(8)24-19-27(2,3)14-15-29(24,6)16-17-32(31,9)26(21)22(34)18-23(30)28(25,4)5/h23-25H,10-19H2,1-9H3/t23-,24+,25-,29+,30+,31-,32+/m0/s1
• InChIKey: YMYAJTUVCWTRPQ-KEUKQDRTSA-N
• XLogP: 8.06
• 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	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate (CID 10005489) is [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate.

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

The canonical SMILES for [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@@]1(C)CC[C@@]2(C)CCC(C)(C)C[C@H]2[C@]1(C)CC3.

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

The InChIKey is YMYAJTUVCWTRPQ-KEUKQDRTSA-N. The full InChI is InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)21-10-13-31(8)24-19-27(2,3)14-15-29(24,6)16-17-32(31,9)26(21)22(34)18-23(30)28(25,4)5/h23-25H,10-19H2,1-9H3/t23-,24+,25-,29+,30+,31-,32+/m0/s1.

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

[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 482.75 g/mol, XLogP of 8.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 10005489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).