ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

C23H36O3 — CID 44565173

IUPACethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESC=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(C=O)C2
InChIInChI=1S/C23H36O3/c1-6-23-14-10-17-21(4,18(23)9-13-20(3,15-23)16-24)11-8-12-22(17,5)19(25)26-7-2/h6,16-18H,1,7-15H2,2-5H3/t17-,18-,20-,21+,22+,23+/m0/s1
InChIKeyOBDBSWKETQIULE-DPVJEZKXSA-N
MW360.54 g/mol
LogP5.33
Rot. Bonds4

About ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 44565173) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID44565173
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nameethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESC=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(C=O)C2
InChIInChI=1S/C23H36O3/c1-6-23-14-10-17-21(4,18(23)9-13-20(3,15-23)16-24)11-8-12-22(17,5)19(25)26-7-2/h6,16-18H,1,7-15H2,2-5H3/t17-,18-,20-,21+,22+,23+/m0/s1
InChIKeyOBDBSWKETQIULE-DPVJEZKXSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 44565173) is ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(C=O)C2.
What is the InChIKey of ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is OBDBSWKETQIULE-DPVJEZKXSA-N. The full InChI is InChI=1S/C23H36O3/c1-6-23-14-10-17-21(4,18(23)9-13-20(3,15-23)16-24)11-8-12-22(17,5)19(25)26-7-2/h6,16-18H,1,7-15H2,2-5H3/t17-,18-,20-,21+,22+,23+/m0/s1.
What are the key properties of ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 360.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aS,4bS,7S,8aR,10aS)-8a-ethenyl-7-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 44565173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).