(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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

C36H43N3O3 — CID 54582971

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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
SMILESC#Cc1nccn1C(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H43N3O3/c1-9-27-38-16-17-39(27)30(42)36-14-12-31(2,3)20-23(36)28-24(40)18-26-33(6)19-22(21-37)29(41)32(4,5)25(33)10-11-34(26,7)35(28,8)13-15-36/h1,16-19,23,25,28H,10-15,20H2,2-8H3/t23-,25-,28-,33-,34+,35+,36-/m0/s1
InChIKeyNRBMMFSDPLCPFY-RDTOLKQASA-N
MW565.76 g/mol
LogP6.72
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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 (PubChem CID 54582971) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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
PubChem CID54582971
Molecular FormulaC36H43N3O3
Molecular Weight565.76 g/mol
Exact Mass565.33
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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
SMILESC#Cc1nccn1C(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H43N3O3/c1-9-27-38-16-17-39(27)30(42)36-14-12-31(2,3)20-23(36)28-24(40)18-26-33(6)19-22(21-37)29(41)32(4,5)25(33)10-11-34(26,7)35(28,8)13-15-36/h1,16-19,23,25,28H,10-15,20H2,2-8H3/t23-,25-,28-,33-,34+,35+,36-/m0/s1
InChIKeyNRBMMFSDPLCPFY-RDTOLKQASA-N
XLogP6.72
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 56.72
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)-8a-(2-ethynylimidazole-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 with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 9958995
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(4-ethynylimidazole-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 54583963
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46227926
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 54583962
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbonitrile
CID 16721061
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46906223
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbonitrile
CID 44420025
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(2-ethylimidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbonitrile
CID 44420026
(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
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 22267135
(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 71451117
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione
CID 71454702

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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 54582971) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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 is C#Cc1nccn1C(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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?
The InChIKey is NRBMMFSDPLCPFY-RDTOLKQASA-N. The full InChI is InChI=1S/C36H43N3O3/c1-9-27-38-16-17-39(27)30(42)36-14-12-31(2,3)20-23(36)28-24(40)18-26-33(6)19-22(21-37)29(41)32(4,5)25(33)10-11-34(26,7)35(28,8)13-15-36/h1,16-19,23,25,28H,10-15,20H2,2-8H3/t23-,25-,28-,33-,34+,35+,36-/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(2-ethynylimidazole-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 has a molecular weight of 565.76 g/mol, XLogP of 6.72, 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)-8a-(2-ethynylimidazole-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 is sourced from PubChem (CID 54582971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).