(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

C27H37NO2 — CID 10740178

IUPAC(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1CC1C2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H37NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-8,12,15,17,22,24-26,28,30H,5-6,9-11,13-14H2,1-4H3/t15-,17-,22?,24?,25+,26-,27-/m0/s1
InChIKeyGFRJPKVBDAZVCX-GQSLDIMTSA-N
MW407.60 g/mol
LogP4.80
Rot. Bonds2

About (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (PubChem CID 10740178) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.

Molecular Properties

Compound Name(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
PubChem CID10740178
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1CC1C2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H37NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-8,12,15,17,22,24-26,28,30H,5-6,9-11,13-14H2,1-4H3/t15-,17-,22?,24?,25+,26-,27-/m0/s1
InChIKeyGFRJPKVBDAZVCX-GQSLDIMTSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one with MolForge

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Related Compounds

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
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(3'R,6'S,6bS,7'aR,9R,11aS)-3',6',10,11b-tetramethylspiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
CID 163964943
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one
CID 134444453
(8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162867247
(1S,2R,10R,14R,15S)-14-hydroxy-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 102071483
(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid
CID 173448891

Frequently Asked Questions

What is the IUPAC name of (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The IUPAC name of (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (CID 10740178) is (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.
What is the SMILES notation for (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The canonical SMILES for (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1CC1C2CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The InChIKey is GFRJPKVBDAZVCX-GQSLDIMTSA-N. The full InChI is InChI=1S/C27H37NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-8,12,15,17,22,24-26,28,30H,5-6,9-11,13-14H2,1-4H3/t15-,17-,22?,24?,25+,26-,27-/m0/s1.
What are the key properties of (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one has a molecular weight of 407.60 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is sourced from PubChem (CID 10740178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).