[(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate

C32H54O3 — CID 143142099

About [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate

[(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate (PubChem CID 143142099) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate
• PubChem CID: 143142099
• Molecular Formula: C32H54O3
• Molecular Weight: 486.78 g/mol
• Exact Mass: 486.41
• IUPAC Name: [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate
• SMILES: C=C(C)C(CC)C1C(COC(C)=O)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C32H54O3/c1-10-23(20(2)3)28-22(19-35-21(4)33)13-17-31(8)24(28)11-12-26-30(7)16-15-27(34)29(5,6)25(30)14-18-32(26,31)9/h22-28,34H,2,10-19H2,1,3-9H3/t22?,23?,24-,25+,26-,27?,28?,30+,31-,32-/m1/s1
• InChIKey: VPQZBXKXYVEMSU-VJTRXUAESA-N
• XLogP: 7.81
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.78
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
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 [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate?

The IUPAC name of [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate (CID 143142099) is [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate.

What is the SMILES notation for [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate?

The canonical SMILES for [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate is C=C(C)C(CC)C1C(COC(C)=O)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate?

The InChIKey is VPQZBXKXYVEMSU-VJTRXUAESA-N. The full InChI is InChI=1S/C32H54O3/c1-10-23(20(2)3)28-22(19-35-21(4)33)13-17-31(8)24(28)11-12-26-30(7)16-15-27(34)29(5,6)25(30)14-18-32(26,31)9/h22-28,34H,2,10-19H2,1,3-9H3/t22?,23?,24-,25+,26-,27?,28?,30+,31-,32-/m1/s1.

What are the key properties of [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate?

[(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate has a molecular weight of 486.78 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,4bR,6aR,10aR,10bR,12aR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-(2-methylpent-1-en-3-yl)-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl]methyl acetate is sourced from PubChem (CID 143142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).