(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C34H46F2N2O2 — CID 167108833

IUPAC(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(F)(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)C2C1
InChIInChI=1S/C34H46F2N2O2/c1-28(2)10-12-33(18-38-19-34(35,36)20-38)13-11-32(7)26(22(33)16-28)23(39)14-25-30(5)15-21(17-37)27(40)29(3,4)24(30)8-9-31(25,32)6/h14-15,22,24,26H,8-13,16,18-20H2,1-7H3/t22?,24?,26-,30-,31+,32+,33+/m0/s1
InChIKeyFNZDYKLJODFPBD-MIQGZDGQSA-N
MW552.75 g/mol
LogP7.16
Rot. Bonds2

About (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 167108833) has the molecular formula C34H46F2N2O2 and a molecular weight of 552.75 g/mol. Its IUPAC name is (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID167108833
Molecular FormulaC34H46F2N2O2
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(F)(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)C2C1
InChIInChI=1S/C34H46F2N2O2/c1-28(2)10-12-33(18-38-19-34(35,36)20-38)13-11-32(7)26(22(33)16-28)23(39)14-25-30(5)15-21(17-37)27(40)29(3,4)24(30)8-9-31(25,32)6/h14-15,22,24,26H,8-13,16,18-20H2,1-7H3/t22?,24?,26-,30-,31+,32+,33+/m0/s1
InChIKeyFNZDYKLJODFPBD-MIQGZDGQSA-N
XLogP7.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 167108833) is (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CC[C@]2(CN3CC(F)(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)C2C1.
What is the InChIKey of (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is FNZDYKLJODFPBD-MIQGZDGQSA-N. The full InChI is InChI=1S/C34H46F2N2O2/c1-28(2)10-12-33(18-38-19-34(35,36)20-38)13-11-32(7)26(22(33)16-28)23(39)14-25-30(5)15-21(17-37)27(40)29(3,4)24(30)8-9-31(25,32)6/h14-15,22,24,26H,8-13,16,18-20H2,1-7H3/t22?,24?,26-,30-,31+,32+,33+/m0/s1.
What are the key properties of (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 552.75 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aS,6bR,8aS,14bS)-8a-[(3,3-difluoroazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 167108833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).