(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

C23H43NO3 — CID 155885353

IUPAC(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
SMILESCC[C@]1(C)CC[C@H]2[C@@H](CCC3C(C)(C)CCC[C@@]32C)C1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C20H36.C3H7NO3/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5;4-2(1-5)3(6)7/h15-17H,6-14H2,1-5H3;2,5H,1,4H2,(H,6,7)/t15-,16-,17?,19+,20+;2-/m00/s1
InChIKeyUBJFAMSADMSZAE-NGZOUEAFSA-N
MW381.60 g/mol
LogP4.84
Rot. Bonds3

About (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

(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 (PubChem CID 155885353) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155885353
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(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
SMILESCC[C@]1(C)CC[C@H]2[C@@H](CCC3C(C)(C)CCC[C@@]32C)C1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C20H36.C3H7NO3/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5;4-2(1-5)3(6)7/h15-17H,6-14H2,1-5H3;2,5H,1,4H2,(H,6,7)/t15-,16-,17?,19+,20+;2-/m00/s1
InChIKeyUBJFAMSADMSZAE-NGZOUEAFSA-N
XLogP4.84
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
CID 153490928
(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
CID 100977017
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
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
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-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
CID 57374739
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
CID 74386441
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
[(3S,4R,5R,6S)-4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
CID 162883793
(4,4,11b-trimethyl-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalen-9-yl)methanamine
CID 90467256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(C)CC[C@H]2[C@@H](CCC3C(C)(C)CCC[C@@]32C)C1.N[C@@H](CO)C(=O)O.
What is the InChIKey of (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?
The InChIKey is UBJFAMSADMSZAE-NGZOUEAFSA-N. The full InChI is InChI=1S/C20H36.C3H7NO3/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5;4-2(1-5)3(6)7/h15-17H,6-14H2,1-5H3;2,5H,1,4H2,(H,6,7)/t15-,16-,17?,19+,20+;2-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.60 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155885353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).