3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid

C23H34O4 — CID 162975474

About 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid

3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162975474) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162975474
• Molecular Formula: C23H34O4
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.25
• IUPAC Name: 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
• SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(COC(=O)CC(=O)O)CCC[C@]32C)C1
• InChI: InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25)/t17-,18+,21-,22+,23-/m0/s1
• InChIKey: MDEBRCINDGZVPW-PHXJMUFTSA-N
• XLogP: 5.14
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid (CID 162975474) is 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(COC(=O)CC(=O)O)CCC[C@]32C)C1.

What is the InChIKey of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is MDEBRCINDGZVPW-PHXJMUFTSA-N. The full InChI is InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25)/t17-,18+,21-,22+,23-/m0/s1.

What are the key properties of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid?

3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 374.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).