3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid

C23H35NO3 — CID 58330113

IUPAC3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCCC(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C23H35NO3/c1-5-21(2)13-9-17-16(15-21)7-8-18-22(17,3)11-6-12-23(18,4)20(27)24-14-10-19(25)26/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,27)(H,25,26)/t16-,18-,21-,22-,23+/m0/s1
InChIKeyKUXUBWWJNJKABH-KJYLGWKASA-N
MW373.54 g/mol
LogP4.71
Rot. Bonds5

About 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid

3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid (PubChem CID 58330113) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
PubChem CID58330113
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCCC(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C23H35NO3/c1-5-21(2)13-9-17-16(15-21)7-8-18-22(17,3)11-6-12-23(18,4)20(27)24-14-10-19(25)26/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,27)(H,25,26)/t16-,18-,21-,22-,23+/m0/s1
InChIKeyKUXUBWWJNJKABH-KJYLGWKASA-N
XLogP4.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid (CID 58330113) is 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCCC(=O)O)CCC[C@@]23C)C1.
What is the InChIKey of 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid?
The InChIKey is KUXUBWWJNJKABH-KJYLGWKASA-N. The full InChI is InChI=1S/C23H35NO3/c1-5-21(2)13-9-17-16(15-21)7-8-18-22(17,3)11-6-12-23(18,4)20(27)24-14-10-19(25)26/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,27)(H,25,26)/t16-,18-,21-,22-,23+/m0/s1.
What are the key properties of 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid?
3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid has a molecular weight of 373.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58330113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).