(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one

C28H45NO2 — CID 639687

IUPAC(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one
SMILESC[C@H]1CC[C@@H]([C@@H](C)[C@@H]2C=C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@]3(C)C2)N(C)C1
InChIInChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27+,28-/m0/s1
InChIKeyYWTDTKWYDRWAKX-BDHLFTEASA-N
MW427.67 g/mol
LogP5.33
Rot. Bonds2

About (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one

(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one (PubChem CID 639687) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one.

Molecular Properties

Compound Name(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one
PubChem CID639687
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Name(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one
SMILESC[C@H]1CC[C@@H]([C@@H](C)[C@@H]2C=C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@]3(C)C2)N(C)C1
InChIInChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27+,28-/m0/s1
InChIKeyYWTDTKWYDRWAKX-BDHLFTEASA-N
XLogP5.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one with MolForge

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Related Compounds

(4R)-4-[(3S,8S,9S,10R,13R,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]-1-piperidin-1-ylpentan-1-one
CID 139376738
(4R)-4-[(3S,8S,9S,10R,13R,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]-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 145982460
(3R)-3-[(2R)-2-[(3S,8S,9S,10R,13R,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]propyl]-1-methylpiperidin-2-one
CID 132602210
(4R)-4-[(3S,8S,9S,10R,13R,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]-N-methyl-N-propan-2-ylpentanamide
CID 155520488
(3S)-1-ethyl-3-[(2R)-2-[(3S,8S,9S,10R,13R,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]propyl]piperidin-2-one
CID 155565649
(4R)-4-[(3S,8S,9S,10R,13R,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]-N,N-di(propan-2-yl)pentanamide
CID 139376739
Puqienine B
CID 11419389
Puqietinone
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CID 12111955
1-[16-(aziridin-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 276563
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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The IUPAC name of (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one (CID 639687) is (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one.
What is the SMILES notation for (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The canonical SMILES for (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one is C[C@H]1CC[C@@H]([C@@H](C)[C@@H]2C=C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@]3(C)C2)N(C)C1.
What is the InChIKey of (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The InChIKey is YWTDTKWYDRWAKX-BDHLFTEASA-N. The full InChI is InChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27+,28-/m0/s1.
What are the key properties of (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one?
(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one has a molecular weight of 427.67 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one is sourced from PubChem (CID 639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).