(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]-5-methyl-1-pentylpiperidin-3-ol

C32H49NO2 — CID 3065000

IUPAC(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]-5-methyl-1-pentylpiperidin-3-ol
SMILESCCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1
InChIKeyOIFZIJMZIWIUGS-GIVLTJSTSA-N
MW479.75 g/mol
LogP6.50
Rot. Bonds6

About (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]-5-methyl-1-pentylpiperidin-3-ol

(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]-5-methyl-1-pentylpiperidin-3-ol (PubChem CID 3065000) has the molecular formula C32H49NO2 and a molecular weight of 479.75 g/mol. Its IUPAC name is (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]-5-methyl-1-pentylpiperidin-3-ol.

Molecular Properties

Compound Name(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]-5-methyl-1-pentylpiperidin-3-ol
PubChem CID3065000
Molecular FormulaC32H49NO2
Molecular Weight479.75 g/mol
Exact Mass479.38
IUPAC Name(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]-5-methyl-1-pentylpiperidin-3-ol
SMILESCCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1
InChIKeyOIFZIJMZIWIUGS-GIVLTJSTSA-N
XLogP6.50
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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]-5-methyl-1-pentylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-5-methyl-1-pentylpiperidin-3-ol?
The IUPAC name of (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]-5-methyl-1-pentylpiperidin-3-ol (CID 3065000) is (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]-5-methyl-1-pentylpiperidin-3-ol.
What is the SMILES notation for (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]-5-methyl-1-pentylpiperidin-3-ol?
The canonical SMILES for (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]-5-methyl-1-pentylpiperidin-3-ol is CCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (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]-5-methyl-1-pentylpiperidin-3-ol?
The InChIKey is OIFZIJMZIWIUGS-GIVLTJSTSA-N. The full InChI is InChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1.
What are the key properties of (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]-5-methyl-1-pentylpiperidin-3-ol?
(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]-5-methyl-1-pentylpiperidin-3-ol has a molecular weight of 479.75 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-5-methyl-1-pentylpiperidin-3-ol is sourced from PubChem (CID 3065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).