(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one

C20H29NO2 — CID 71451252

IUPAC(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)NC(=O)CC[C@]21C
InChIInChI=1S/C20H29NO2/c1-12(2)18-13-6-9-16-19(3,4)21-17(23)10-11-20(16,5)14(13)7-8-15(18)22/h7-8,12,16,22H,6,9-11H2,1-5H3,(H,21,23)/t16-,20+/m0/s1
InChIKeyUBNCJSSQUWXVDY-OXJNMPFZSA-N
MW315.46 g/mol
LogP4.02
Rot. Bonds1

About (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one

(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one (PubChem CID 71451252) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one.

Molecular Properties

Compound Name(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one
PubChem CID71451252
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)NC(=O)CC[C@]21C
InChIInChI=1S/C20H29NO2/c1-12(2)18-13-6-9-16-19(3,4)21-17(23)10-11-20(16,5)14(13)7-8-15(18)22/h7-8,12,16,22H,6,9-11H2,1-5H3,(H,21,23)/t16-,20+/m0/s1
InChIKeyUBNCJSSQUWXVDY-OXJNMPFZSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one?
The IUPAC name of (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one (CID 71451252) is (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one.
What is the SMILES notation for (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one?
The canonical SMILES for (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one is CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)NC(=O)CC[C@]21C.
What is the InChIKey of (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one?
The InChIKey is UBNCJSSQUWXVDY-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H29NO2/c1-12(2)18-13-6-9-16-19(3,4)21-17(23)10-11-20(16,5)14(13)7-8-15(18)22/h7-8,12,16,22H,6,9-11H2,1-5H3,(H,21,23)/t16-,20+/m0/s1.
What are the key properties of (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one?
(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one has a molecular weight of 315.46 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one is sourced from PubChem (CID 71451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).