3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

C30H50O2 — CID 46194872

About 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid (PubChem CID 46194872) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
• PubChem CID: 46194872
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
• SMILES: CC(C)C1CC[C@]2(C)C(CC=C3C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
• InChI: InChI=1S/C30H50O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,20-21,23-24H,10-19H2,1-8H3,(H,31,32)/t21?,23?,24?,27-,28+,29-,30-/m1/s1
• InChIKey: DCGWJBFJKGLLKF-IVTBDZEGSA-N
• XLogP: 8.51
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?

The IUPAC name of 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid (CID 46194872) is 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid is CC(C)C1CC[C@]2(C)C(CC=C3C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O.

What is the InChIKey of 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?

The InChIKey is DCGWJBFJKGLLKF-IVTBDZEGSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,20-21,23-24H,10-19H2,1-8H3,(H,31,32)/t21?,23?,24?,27-,28+,29-,30-/m1/s1.

What are the key properties of 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?

3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid has a molecular weight of 442.73 g/mol, XLogP of 8.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid is sourced from PubChem (CID 46194872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).