(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid

C22H28O3 — CID 44540368

IUPAC(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)ccc2c1CC1C2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C22H28O3/c1-12-16(13(2)21(24)25)6-7-17-18-5-4-14-10-15(23)8-9-22(14,3)20(18)11-19(12)17/h4,6-7,13,15,18,20,23H,5,8-11H2,1-3H3,(H,24,25)/t13-,15-,18?,20?,22-/m0/s1
InChIKeySFYLMUYJQHACOT-LRDSDGENSA-N
MW340.46 g/mol
LogP4.32
Rot. Bonds2

About (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid

(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid (PubChem CID 44540368) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid
PubChem CID44540368
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid
SMILESCc1c([C@H](C)C(=O)O)ccc2c1CC1C2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C22H28O3/c1-12-16(13(2)21(24)25)6-7-17-18-5-4-14-10-15(23)8-9-22(14,3)20(18)11-19(12)17/h4,6-7,13,15,18,20,23H,5,8-11H2,1-3H3,(H,24,25)/t13-,15-,18?,20?,22-/m0/s1
InChIKeySFYLMUYJQHACOT-LRDSDGENSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-2-[(1R)-1-[(3S,6aR,11aR,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 24867565
1-hydroxy-2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
CID 75045400
(2R,3R,4S,5R,6R)-2-[(2S,3S,5R)-2-[(1S)-1-[(3R,6aR,11aS,11bS)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162948137
2-[2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162948136
1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 44540272
(2S,3S,4R,5R,6S)-2-[[(3S,6aR,11aR,11bS)-9-[(1S)-1-[(2S,3R,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124910812
(2R)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99574238
(2R)-2-[(3S,8R,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 51411362
(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 5317417
(3S,8R,9S,10R,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 101306708
1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 15666881
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid (CID 44540368) is (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid is Cc1c([C@H](C)C(=O)O)ccc2c1CC1C2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid?
The InChIKey is SFYLMUYJQHACOT-LRDSDGENSA-N. The full InChI is InChI=1S/C22H28O3/c1-12-16(13(2)21(24)25)6-7-17-18-5-4-14-10-15(23)8-9-22(14,3)20(18)11-19(12)17/h4,6-7,13,15,18,20,23H,5,8-11H2,1-3H3,(H,24,25)/t13-,15-,18?,20?,22-/m0/s1.
What are the key properties of (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid?
(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid is sourced from PubChem (CID 44540368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).