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

C42H47N3O3 — CID 54582023

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3C#Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H47N3O3/c1-37(2)17-19-42(36(48)45-22-21-44-33(45)14-13-27-11-9-8-10-12-27)20-18-41(7)34(29(42)25-37)30(46)23-32-39(5)24-28(26-43)35(47)38(3,4)31(39)15-16-40(32,41)6/h8-12,21-24,29,31,34H,15-20,25H2,1-7H3/t29-,31-,34-,39-,40+,41+,42-/m0/s1
InChIKeyCPJPLLAYGKKAJN-LMEPXCORSA-N
MW641.86 g/mol
LogP8.14
Rot. Bonds1

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

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 54582023) has the molecular formula C42H47N3O3 and a molecular weight of 641.86 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID54582023
Molecular FormulaC42H47N3O3
Molecular Weight641.86 g/mol
Exact Mass641.36
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3C#Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H47N3O3/c1-37(2)17-19-42(36(48)45-22-21-44-33(45)14-13-27-11-9-8-10-12-27)20-18-41(7)34(29(42)25-37)30(46)23-32-39(5)24-28(26-43)35(47)38(3,4)31(39)15-16-40(32,41)6/h8-12,21-24,29,31,34H,15-20,25H2,1-7H3/t29-,31-,34-,39-,40+,41+,42-/m0/s1
InChIKeyCPJPLLAYGKKAJN-LMEPXCORSA-N
XLogP8.14
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-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 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 54582023) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CC[C@]2(C(=O)n3ccnc3C#Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is CPJPLLAYGKKAJN-LMEPXCORSA-N. The full InChI is InChI=1S/C42H47N3O3/c1-37(2)17-19-42(36(48)45-22-21-44-33(45)14-13-27-11-9-8-10-12-27)20-18-41(7)34(29(42)25-37)30(46)23-32-39(5)24-28(26-43)35(47)38(3,4)31(39)15-16-40(32,41)6/h8-12,21-24,29,31,34H,15-20,25H2,1-7H3/t29-,31-,34-,39-,40+,41+,42-/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 641.86 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[2-(2-phenylethynyl)imidazole-1-carbonyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 54582023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).