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

C26H43NO4 — CID 162812122

IUPAC3-[(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
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3CC(CCC(=O)O)N(CC(=O)O)CC3CC[C@@H]21
InChIInChI=1S/C26H43NO4/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/h17-21H,5-16H2,1-4H3,(H,28,29)(H,30,31)/t17?,18?,19?,20-,21+,25-,26-/m0/s1
InChIKeyYISNHIDGJHTHMU-HWLJYLCVSA-N
MW433.63 g/mol
LogP5.29
Rot. Bonds5

About 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

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 (PubChem CID 162812122) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID162812122
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name3-[(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
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3CC(CCC(=O)O)N(CC(=O)O)CC3CC[C@@H]21
InChIInChI=1S/C26H43NO4/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/h17-21H,5-16H2,1-4H3,(H,28,29)(H,30,31)/t17?,18?,19?,20-,21+,25-,26-/m0/s1
InChIKeyYISNHIDGJHTHMU-HWLJYLCVSA-N
XLogP5.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid
CID 151642240
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
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
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
7-(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)octan-2-one
CID 162986264
(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
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 14564449
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
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3CC(CCC(=O)O)N(CC(=O)O)CC3CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is YISNHIDGJHTHMU-HWLJYLCVSA-N. The full InChI is InChI=1S/C26H43NO4/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/h17-21H,5-16H2,1-4H3,(H,28,29)(H,30,31)/t17?,18?,19?,20-,21+,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162812122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).