(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid

C22H34O6 — CID 70682533

IUPAC(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C[C@@]3(C(=O)O)CC[C@@H]21
InChIInChI=1S/C22H34O6/c1-5-28-18(27)21(4)10-6-9-20(3)14(21)8-12-22(17(25)26)13-19(2,16(23)24)11-7-15(20)22/h14-15H,5-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,19-,20+,21+,22-/m0/s1
InChIKeyOVIFKCKGQQCJBB-CYKJOMKPSA-N
MW394.51 g/mol
LogP4.12
Rot. Bonds4

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

(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid (PubChem CID 70682533) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid
PubChem CID70682533
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C[C@@]3(C(=O)O)CC[C@@H]21
InChIInChI=1S/C22H34O6/c1-5-28-18(27)21(4)10-6-9-20(3)14(21)8-12-22(17(25)26)13-19(2,16(23)24)11-7-15(20)22/h14-15H,5-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,19-,20+,21+,22-/m0/s1
InChIKeyOVIFKCKGQQCJBB-CYKJOMKPSA-N
XLogP4.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid?
The IUPAC name of (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid (CID 70682533) is (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid.
What is the SMILES notation for (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid?
The canonical SMILES for (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C[C@@]3(C(=O)O)CC[C@@H]21.
What is the InChIKey of (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid?
The InChIKey is OVIFKCKGQQCJBB-CYKJOMKPSA-N. The full InChI is InChI=1S/C22H34O6/c1-5-28-18(27)21(4)10-6-9-20(3)14(21)8-12-22(17(25)26)13-19(2,16(23)24)11-7-15(20)22/h14-15H,5-13H2,1-4H3,(H,23,24)(H,25,26)/t14-,15-,19-,20+,21+,22-/m0/s1.
What are the key properties of (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid?
(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid has a molecular weight of 394.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid is sourced from PubChem (CID 70682533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).