3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid

C26H38NO4+ — CID 10477693

IUPAC3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CCC21
InChIInChI=1S/C26H37NO4/c1-24(2)11-5-12-26(4)20(24)10-13-25(3)19-14-18(7-9-22(28)29)27(16-23(30)31)15-17(19)6-8-21(25)26/h14-15,20-21H,5-13,16H2,1-4H3,(H-,28,29,30,31)/p+1/t20?,21?,25-,26-/m0/s1
InChIKeyOSDURHXYMXPYAH-LYCIREHVSA-O
MW428.59 g/mol
LogP4.52
Rot. Bonds5

About 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid

3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid (PubChem CID 10477693) has the molecular formula C26H38NO4+ and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid
PubChem CID10477693
Molecular FormulaC26H38NO4+
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CCC21
InChIInChI=1S/C26H37NO4/c1-24(2)11-5-12-26(4)20(24)10-13-25(3)19-14-18(7-9-22(28)29)27(16-23(30)31)15-17(19)6-8-21(25)26/h14-15,20-21H,5-13,16H2,1-4H3,(H-,28,29,30,31)/p+1/t20?,21?,25-,26-/m0/s1
InChIKeyOSDURHXYMXPYAH-LYCIREHVSA-O
XLogP4.52
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
CID 162907534
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
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-[(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
(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
CID 57327452
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
(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6-oxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carboxylic acid
CID 58294800
(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10541071
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443

Frequently Asked Questions

What is the IUPAC name of 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid?
The IUPAC name of 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid (CID 10477693) is 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid is CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CCC21.
What is the InChIKey of 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid?
The InChIKey is OSDURHXYMXPYAH-LYCIREHVSA-O. The full InChI is InChI=1S/C26H37NO4/c1-24(2)11-5-12-26(4)20(24)10-13-25(3)19-14-18(7-9-22(28)29)27(16-23(30)31)15-17(19)6-8-21(25)26/h14-15,20-21H,5-13,16H2,1-4H3,(H-,28,29,30,31)/p+1/t20?,21?,25-,26-/m0/s1.
What are the key properties of 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid?
3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid has a molecular weight of 428.59 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid is sourced from PubChem (CID 10477693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).