(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

C36H43N3O3 — CID 54583963

IUPAC(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
SMILESC#Cc1cn(C(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cn1
InChIInChI=1S/C36H43N3O3/c1-9-23-20-39(21-38-23)30(42)36-14-12-31(2,3)18-24(36)28-25(40)16-27-33(6)17-22(19-37)29(41)32(4,5)26(33)10-11-34(27,7)35(28,8)13-15-36/h1,16-17,20-21,24,26,28H,10-15,18H2,2-8H3/t24-,26-,28-,33-,34+,35+,36-/m0/s1
InChIKeyWXWIPPZKVPRUFR-RTESTROVSA-N
MW565.76 g/mol
LogP6.72
Rot. Bonds1

About (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

(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 (PubChem CID 54583963) 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-(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.

Molecular Properties

Compound Name(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
PubChem CID54583963
Molecular FormulaC36H43N3O3
Molecular Weight565.76 g/mol
Exact Mass565.33
IUPAC Name(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
SMILESC#Cc1cn(C(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cn1
InChIInChI=1S/C36H43N3O3/c1-9-23-20-39(21-38-23)30(42)36-14-12-31(2,3)18-24(36)28-25(40)16-27-33(6)17-22(19-37)29(41)32(4,5)26(33)10-11-34(27,7)35(28,8)13-15-36/h1,16-17,20-21,24,26,28H,10-15,18H2,2-8H3/t24-,26-,28-,33-,34+,35+,36-/m0/s1
InChIKeyWXWIPPZKVPRUFR-RTESTROVSA-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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cc1cn(C(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cn1.
What is the InChIKey of (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?
The InChIKey is WXWIPPZKVPRUFR-RTESTROVSA-N. The full InChI is InChI=1S/C36H43N3O3/c1-9-23-20-39(21-38-23)30(42)36-14-12-31(2,3)18-24(36)28-25(40)16-27-33(6)17-22(19-37)29(41)32(4,5)26(33)10-11-34(27,7)35(28,8)13-15-36/h1,16-17,20-21,24,26,28H,10-15,18H2,2-8H3/t24-,26-,28-,33-,34+,35+,36-/m0/s1.
What are the key properties of (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?
(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 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-(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 is sourced from PubChem (CID 54583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).