(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid

C22H33NO4 — CID 70690934

IUPAC(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C(=O)O)CC[C@@H]21
InChIInChI=1S/C22H33NO4/c1-5-27-18(26)21(4)10-6-9-20(3)15(21)8-12-22(17(24)25)13-19(2,14-23)11-7-16(20)22/h15-16H,5-13H2,1-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
InChIKeyVGRLEDCAGUSPEN-RHSMJXSCSA-N
MW375.51 g/mol
LogP4.56
Rot. Bonds3

About (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid

(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid (PubChem CID 70690934) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid
PubChem CID70690934
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C(=O)O)CC[C@@H]21
InChIInChI=1S/C22H33NO4/c1-5-27-18(26)21(4)10-6-9-20(3)15(21)8-12-22(17(24)25)13-19(2,14-23)11-7-16(20)22/h15-16H,5-13H2,1-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
InChIKeyVGRLEDCAGUSPEN-RHSMJXSCSA-N
XLogP4.56
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid?
The IUPAC name of (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid (CID 70690934) is (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid?
The canonical SMILES for (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C(=O)O)CC[C@@H]21.
What is the InChIKey of (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid?
The InChIKey is VGRLEDCAGUSPEN-RHSMJXSCSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-27-18(26)21(4)10-6-9-20(3)15(21)8-12-22(17(24)25)13-19(2,14-23)11-7-16(20)22/h15-16H,5-13H2,1-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1.
What are the key properties of (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid?
(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid has a molecular weight of 375.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid is sourced from PubChem (CID 70690934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).