7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid

C20H32O4 — CID 153490928

IUPAC7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC1(CC(=O)O)CCC2C(CCC3C(C)(C(=O)O)CCCC23C)C1
InChIInChI=1S/C20H32O4/c1-18(12-16(21)22)10-7-14-13(11-18)5-6-15-19(14,2)8-4-9-20(15,3)17(23)24/h13-15H,4-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNLXCRTHOWWHDDM-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.57
Rot. Bonds3

About 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid

7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 153490928) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID153490928
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC1(CC(=O)O)CCC2C(CCC3C(C)(C(=O)O)CCCC23C)C1
InChIInChI=1S/C20H32O4/c1-18(12-16(21)22)10-7-14-13(11-18)5-6-15-19(14,2)8-4-9-20(15,3)17(23)24/h13-15H,4-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNLXCRTHOWWHDDM-UHFFFAOYSA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
(2R,4aS,4bR,10aS)-2-ethyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene;(2S)-2-amino-3-hydroxypropanoic acid
CID 155885353
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
tert-butyl 1,4a,7-trimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 23599986
2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
CID 101152136
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317

Frequently Asked Questions

What is the IUPAC name of 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid (CID 153490928) is 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid is CC1(CC(=O)O)CCC2C(CCC3C(C)(C(=O)O)CCCC23C)C1.
What is the InChIKey of 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is NLXCRTHOWWHDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-18(12-16(21)22)10-7-14-13(11-18)5-6-15-19(14,2)8-4-9-20(15,3)17(23)24/h13-15H,4-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 153490928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).