(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile

C31H47NO2 — CID 66710133

IUPAC(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C31H47NO2/c1-26(2)11-12-28(5)13-14-31(8)24(20(28)17-26)21(33)15-23-29(6)16-19(18-32)25(34)27(3,4)22(29)9-10-30(23,31)7/h19-20,22-24H,9-17H2,1-8H3/t19?,20-,22?,23-,24+,28-,29+,30-,31-/m1/s1
InChIKeyPLGABJGSPDKHOG-VLCQWAKNSA-N
MW465.72 g/mol
LogP7.39
Rot. Bonds

About (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile

(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile (PubChem CID 66710133) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
PubChem CID66710133
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C31H47NO2/c1-26(2)11-12-28(5)13-14-31(8)24(20(28)17-26)21(33)15-23-29(6)16-19(18-32)25(34)27(3,4)22(29)9-10-30(23,31)7/h19-20,22-24H,9-17H2,1-8H3/t19?,20-,22?,23-,24+,28-,29+,30-,31-/m1/s1
InChIKeyPLGABJGSPDKHOG-VLCQWAKNSA-N
XLogP7.39
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile with MolForge

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Related Compounds

(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 66775344
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
CID 123499976
(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 89139638
(4aR,6aR,6aR,6bR,12aS,14aR,14bR)-8a-ethenyl-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 163617127
(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione
CID 162014329
(6bR)-8a-(1,2-dihydroxyethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 143880852
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(phenylsulfanylmethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58456529
methyl (2S,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-2-carboxylate
CID 73055616
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58458496
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(oxiran-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290226
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427

Frequently Asked Questions

What is the IUPAC name of (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The IUPAC name of (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile (CID 66710133) is (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile.
What is the SMILES notation for (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The canonical SMILES for (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The InChIKey is PLGABJGSPDKHOG-VLCQWAKNSA-N. The full InChI is InChI=1S/C31H47NO2/c1-26(2)11-12-28(5)13-14-31(8)24(20(28)17-26)21(33)15-23-29(6)16-19(18-32)25(34)27(3,4)22(29)9-10-30(23,31)7/h19-20,22-24H,9-17H2,1-8H3/t19?,20-,22?,23-,24+,28-,29+,30-,31-/m1/s1.
What are the key properties of (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile has a molecular weight of 465.72 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile is sourced from PubChem (CID 66710133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).