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

C23H39NO2 — CID 163171196

IUPAC2-[(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
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CC[NH+](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
LogP2.30
Rot. Bonds2

About 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

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 (PubChem CID 163171196) 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-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.

Molecular Properties

Compound Name2-[(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
PubChem CID163171196
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name2-[(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
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CC[NH+](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
XLogP2.30
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-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 163120308
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
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
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-[(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-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014
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
[(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)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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]propane-1,2-diol
CID 162893844
(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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3CC[NH+](CC(=O)[O-])CC3CC[C@@H]21.
What is the InChIKey of 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?
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-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?
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 has a molecular weight of 361.57 g/mol, XLogP of 2.30, 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-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 is sourced from PubChem (CID 163171196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).