(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C22H34O3 — CID 71578635

IUPAC(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCCO[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C
InChIInChI=1S/C22H34O3/c1-6-25-18-13-17-15(12-16(18)14(2)3)8-9-19-21(17,4)10-7-11-22(19,5)20(23)24/h8,12,14,17-19H,6-7,9-11,13H2,1-5H3,(H,23,24)/t17-,18-,19+,21+,22+/m0/s1
InChIKeySEYOTWWUZJJIRX-JIWOIOHBSA-N
MW346.51 g/mol
LogP5.22
Rot. Bonds4

About (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 71578635) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID71578635
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCCO[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C
InChIInChI=1S/C22H34O3/c1-6-25-18-13-17-15(12-16(18)14(2)3)8-9-19-21(17,4)10-7-11-22(19,5)20(23)24/h8,12,14,17-19H,6-7,9-11,13H2,1-5H3,(H,23,24)/t17-,18-,19+,21+,22+/m0/s1
InChIKeySEYOTWWUZJJIRX-JIWOIOHBSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 71578635) is (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is CCO[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C.
What is the InChIKey of (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is SEYOTWWUZJJIRX-JIWOIOHBSA-N. The full InChI is InChI=1S/C22H34O3/c1-6-25-18-13-17-15(12-16(18)14(2)3)8-9-19-21(17,4)10-7-11-22(19,5)20(23)24/h8,12,14,17-19H,6-7,9-11,13H2,1-5H3,(H,23,24)/t17-,18-,19+,21+,22+/m0/s1.
What are the key properties of (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 346.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,6S,10aR)-6-ethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 71578635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).