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

C34H42F3N3O2 — CID 156517266

IUPAC(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(n3nccc3C(F)(F)F)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/C34H42F3N3O2/c1-28(2)11-13-33(40-25(9-15-39-40)34(35,36)37)14-12-32(7)26(21(33)18-28)22(41)16-24-30(5)17-20(19-38)27(42)29(3,4)23(30)8-10-31(24,32)6/h9,15-17,21,23,26H,8,10-14,18H2,1-7H3/t21?,23?,26-,30-,31+,32+,33-/m0/s1
InChIKeyAHEFDZFCLDBSTA-DHZSZGNSSA-N
MW581.72 g/mol
LogP7.83
Rot. Bonds1

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

(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 156517266) has the molecular formula C34H42F3N3O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID156517266
Molecular FormulaC34H42F3N3O2
Molecular Weight581.72 g/mol
Exact Mass581.32
IUPAC Name(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(n3nccc3C(F)(F)F)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/C34H42F3N3O2/c1-28(2)11-13-33(40-25(9-15-39-40)34(35,36)37)14-12-32(7)26(21(33)18-28)22(41)16-24-30(5)17-20(19-38)27(42)29(3,4)23(30)8-10-31(24,32)6/h9,15-17,21,23,26H,8,10-14,18H2,1-7H3/t21?,23?,26-,30-,31+,32+,33-/m0/s1
InChIKeyAHEFDZFCLDBSTA-DHZSZGNSSA-N
XLogP7.83
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-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 144797081
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylsulfinyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506155
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-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 134527076
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 10053415
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluorobutanamide
CID 134527075
(4aS,6aR,6aR,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-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 124846415
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
8a-(cyclopropylsulfanylamino)-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 123992639

Frequently Asked Questions

What is the IUPAC name of (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 156517266) is (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CC[C@]2(n3nccc3C(F)(F)F)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)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is AHEFDZFCLDBSTA-DHZSZGNSSA-N. The full InChI is InChI=1S/C34H42F3N3O2/c1-28(2)11-13-33(40-25(9-15-39-40)34(35,36)37)14-12-32(7)26(21(33)18-28)22(41)16-24-30(5)17-20(19-38)27(42)29(3,4)23(30)8-10-31(24,32)6/h9,15-17,21,23,26H,8,10-14,18H2,1-7H3/t21?,23?,26-,30-,31+,32+,33-/m0/s1.
What are the key properties of (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 581.72 g/mol, XLogP of 7.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 156517266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).