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

C22H33NO3 — CID 70682534

IUPACethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C=O)CC[C@@H]21
InChIInChI=1S/C22H33NO3/c1-5-26-18(25)21(4)10-6-9-20(3)16(21)8-12-22(15-24)13-19(2,14-23)11-7-17(20)22/h15-17H,5-13H2,1-4H3/t16-,17-,19-,20+,21+,22+/m0/s1
InChIKeyPSTOBXBOVAHEOB-JQGJOVNVSA-N
MW359.51 g/mol
LogP4.67
Rot. Bonds3

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

ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 70682534) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-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,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID70682534
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nameethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C=O)CC[C@@H]21
InChIInChI=1S/C22H33NO3/c1-5-26-18(25)21(4)10-6-9-20(3)16(21)8-12-22(15-24)13-19(2,14-23)11-7-17(20)22/h15-17H,5-13H2,1-4H3/t16-,17-,19-,20+,21+,22+/m0/s1
InChIKeyPSTOBXBOVAHEOB-JQGJOVNVSA-N
XLogP4.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-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,8aS,10aS)-7-cyano-8a-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,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 70682534) is ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-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,8aS,10aS)-7-cyano-8a-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,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C=O)CC[C@@H]21.
What is the InChIKey of ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is PSTOBXBOVAHEOB-JQGJOVNVSA-N. The full InChI is InChI=1S/C22H33NO3/c1-5-26-18(25)21(4)10-6-9-20(3)16(21)8-12-22(15-24)13-19(2,14-23)11-7-17(20)22/h15-17H,5-13H2,1-4H3/t16-,17-,19-,20+,21+,22+/m0/s1.
What are the key properties of ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate?
ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 70682534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).