(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile

C35H49FN2O2 — CID 156517114

IUPAC(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(F)C3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C35H49FN2O2/c1-29(2)11-13-35(21-38-18-23(36)19-38)14-12-33(7)27(34(35,8)20-29)24(39)15-26-31(5)16-22(17-37)28(40)30(3,4)25(31)9-10-32(26,33)6/h15-16,23,25,27H,9-14,18-21H2,1-8H3/t25?,27-,31-,32+,33+,34-,35+/m0/s1
InChIKeyFXKOYKDEXFXONO-GXQYMEHHSA-N
MW548.79 g/mol
LogP7.25
Rot. Bonds2

About (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile

(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile (PubChem CID 156517114) has the molecular formula C35H49FN2O2 and a molecular weight of 548.79 g/mol. Its IUPAC name is (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile
PubChem CID156517114
Molecular FormulaC35H49FN2O2
Molecular Weight548.79 g/mol
Exact Mass548.38
IUPAC Name(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(F)C3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C35H49FN2O2/c1-29(2)11-13-35(21-38-18-23(36)19-38)14-12-33(7)27(34(35,8)20-29)24(39)15-26-31(5)16-22(17-37)28(40)30(3,4)25(31)9-10-32(26,33)6/h15-16,23,25,27H,9-14,18-21H2,1-8H3/t25?,27-,31-,32+,33+,34-,35+/m0/s1
InChIKeyFXKOYKDEXFXONO-GXQYMEHHSA-N
XLogP7.25
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile (CID 156517114) is (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile is CC1(C)CC[C@]2(CN3CC(F)C3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@]2(C)C1.
What is the InChIKey of (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile?
The InChIKey is FXKOYKDEXFXONO-GXQYMEHHSA-N. The full InChI is InChI=1S/C35H49FN2O2/c1-29(2)11-13-35(21-38-18-23(36)19-38)14-12-33(7)27(34(35,8)20-29)24(39)15-26-31(5)16-22(17-37)28(40)30(3,4)25(31)9-10-32(26,33)6/h15-16,23,25,27H,9-14,18-21H2,1-8H3/t25?,27-,31-,32+,33+,34-,35+/m0/s1.
What are the key properties of (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile?
(6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile has a molecular weight of 548.79 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6aS,6bR,8aS,12aS,14bS)-8a-[(3-fluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,12a,14b-octamethyl-3,13-dioxo-5,6,6a,7,8,9,10,12-octahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 156517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).