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

C32H50O5 — CID 22298367

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

[(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 22298367) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 22298367
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H50O5/c1-17-10-12-29(6)14-15-30(7)20(23(29)18(17)2)16-21(34)25-31(30,8)13-11-22-28(4,5)27(37-19(3)33)24(35)26(36)32(22,25)9/h16-18,22-27,35-36H,10-15H2,1-9H3/t17-,18+,22?,23?,24-,25?,26-,27+,29-,30-,31-,32+/m1/s1
• InChIKey: AOIASSREKJZRTB-FOJWCOTHSA-N
• XLogP: 5.72
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 22298367) is [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

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

The canonical SMILES for [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C.

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

The InChIKey is AOIASSREKJZRTB-FOJWCOTHSA-N. The full InChI is InChI=1S/C32H50O5/c1-17-10-12-29(6)14-15-30(7)20(23(29)18(17)2)16-21(34)25-31(30,8)13-11-22-28(4,5)27(37-19(3)33)24(35)26(36)32(22,25)9/h16-18,22-27,35-36H,10-15H2,1-9H3/t17-,18+,22?,23?,24-,25?,26-,27+,29-,30-,31-,32+/m1/s1.

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

[(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 22298367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).