(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

C36H48F3NO3 — CID 149177979

IUPAC(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C36H48F3NO3/c1-30(2)15-17-35(13-9-22(41)10-14-36(37,38)39)18-16-34(7)28(23(35)20-30)25(42)19-27-32(5)21-24(40-8)29(43)31(3,4)26(32)11-12-33(27,34)6/h19,21,23,26,28H,9-18,20H2,1-7H3/t23-,26-,28-,32-,33+,34+,35+/m0/s1
InChIKeyXAJPYZOXUUUECA-IHBCWVKUSA-N
MW599.78 g/mol
LogP9.25
Rot. Bonds5

About (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 149177979) has the molecular formula C36H48F3NO3 and a molecular weight of 599.78 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
PubChem CID149177979
Molecular FormulaC36H48F3NO3
Molecular Weight599.78 g/mol
Exact Mass599.36
IUPAC Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C36H48F3NO3/c1-30(2)15-17-35(13-9-22(41)10-14-36(37,38)39)18-16-34(7)28(23(35)20-30)25(42)19-27-32(5)21-24(40-8)29(43)31(3,4)26(32)11-12-33(27,34)6/h19,21,23,26,28H,9-18,20H2,1-7H3/t23-,26-,28-,32-,33+,34+,35+/m0/s1
InChIKeyXAJPYZOXUUUECA-IHBCWVKUSA-N
XLogP9.25
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
N-[4-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-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-oxobutyl]acetamide
CID 157069113
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
CID 139291282
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
2-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N-(2,2-difluoroethyl)acetamide
CID 88892327
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
3-[(4aR,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propanoic acid
CID 88988427
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 149177979) is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?
The InChIKey is XAJPYZOXUUUECA-IHBCWVKUSA-N. The full InChI is InChI=1S/C36H48F3NO3/c1-30(2)15-17-35(13-9-22(41)10-14-36(37,38)39)18-16-34(7)28(23(35)20-30)25(42)19-27-32(5)21-24(40-8)29(43)31(3,4)26(32)11-12-33(27,34)6/h19,21,23,26,28H,9-18,20H2,1-7H3/t23-,26-,28-,32-,33+,34+,35+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 599.78 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 149177979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).