2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid

C23H39NO2 — CID 163171197

IUPAC2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CCN(CC(=O)O)CC3CC[C@@H]21
InChIInChI=1S/C23H39NO2/c1-21(2)10-5-11-23(4)18(21)8-12-22(3)17-9-13-24(15-20(25)26)14-16(17)6-7-19(22)23/h16-19H,5-15H2,1-4H3,(H,25,26)/t16?,17?,18-,19-,22+,23+/m1/s1
InChIKeyHOCXAFGZBWDREV-QQJLCBTMSA-N
MW361.57 g/mol
LogP5.05
Rot. Bonds2

About 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid

2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid (PubChem CID 163171197) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
PubChem CID163171197
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CCN(CC(=O)O)CC3CC[C@@H]21
InChIInChI=1S/C23H39NO2/c1-21(2)10-5-11-23(4)18(21)8-12-22(3)17-9-13-24(15-20(25)26)14-16(17)6-7-19(22)23/h16-19H,5-15H2,1-4H3,(H,25,26)/t16?,17?,18-,19-,22+,23+/m1/s1
InChIKeyHOCXAFGZBWDREV-QQJLCBTMSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

3-[(4bS,6aS,10aS,10bR)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-3-yl]propanoic acid
CID 162812122
2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
CID 163171196
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
CID 153490928
(5aR,7aS,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145006901
(6S)-8-[(1R,2S,4bR,10aR)-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-6-methyloctan-2-one
CID 91752443
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
(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
(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066

Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid (CID 163171197) is 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid is CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CCN(CC(=O)O)CC3CC[C@@H]21.
What is the InChIKey of 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The InChIKey is HOCXAFGZBWDREV-QQJLCBTMSA-N. The full InChI is InChI=1S/C23H39NO2/c1-21(2)10-5-11-23(4)18(21)8-12-22(3)17-9-13-24(15-20(25)26)14-16(17)6-7-19(22)23/h16-19H,5-15H2,1-4H3,(H,25,26)/t16?,17?,18-,19-,22+,23+/m1/s1.
What are the key properties of 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid has a molecular weight of 361.57 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,6aR,10aS,10bR)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 163171197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).