[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate

C29H41NO3 — CID 122178950

IUPAC[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3c4ccc([C@H](C)[C@@H]5NC[C@@H](C)C[C@H]5O)c(C)c4C[C@@H]32)C1
InChIInChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3/t16-,18-,21-,24-,26-,27+,28-,29-/m0/s1
InChIKeyJYLXRDJEJNXLAL-NADQLLQKSA-N
MW451.65 g/mol
LogP5.17
Rot. Bonds3

About [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate

[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate (PubChem CID 122178950) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate
PubChem CID122178950
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3c4ccc([C@H](C)[C@@H]5NC[C@@H](C)C[C@H]5O)c(C)c4C[C@@H]32)C1
InChIInChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3/t16-,18-,21-,24-,26-,27+,28-,29-/m0/s1
InChIKeyJYLXRDJEJNXLAL-NADQLLQKSA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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

What is the IUPAC name of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate?
The IUPAC name of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate (CID 122178950) is [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate.
What is the SMILES notation for [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate?
The canonical SMILES for [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3c4ccc([C@H](C)[C@@H]5NC[C@@H](C)C[C@H]5O)c(C)c4C[C@@H]32)C1.
What is the InChIKey of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate?
The InChIKey is JYLXRDJEJNXLAL-NADQLLQKSA-N. The full InChI is InChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3/t16-,18-,21-,24-,26-,27+,28-,29-/m0/s1.
What are the key properties of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate?
[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate has a molecular weight of 451.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate is sourced from PubChem (CID 122178950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).