(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C35H49NO3 — CID 146610072

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC=C(C)C)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12
InChIInChI=1S/C35H49NO3/c1-9-35-18-16-33(7)25-20-26(37)29(39-19-12-22(2)3)23(4)24(25)10-11-27(33)34(35,8)17-15-31(5)13-14-32(6,30(36)38)21-28(31)35/h10-12,20,28H,9,13-19,21H2,1-8H3,(H2,36,38)/t28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyKKCFYLMYRXODSG-GTKRWHGSSA-N
MW531.78 g/mol
LogP7.91
Rot. Bonds5

About (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 146610072) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID146610072
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC=C(C)C)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12
InChIInChI=1S/C35H49NO3/c1-9-35-18-16-33(7)25-20-26(37)29(39-19-12-22(2)3)23(4)24(25)10-11-27(33)34(35,8)17-15-31(5)13-14-32(6,30(36)38)21-28(31)35/h10-12,20,28H,9,13-19,21H2,1-8H3,(H2,36,38)/t28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyKKCFYLMYRXODSG-GTKRWHGSSA-N
XLogP7.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 146610072) is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC=C(C)C)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is KKCFYLMYRXODSG-GTKRWHGSSA-N. The full InChI is InChI=1S/C35H49NO3/c1-9-35-18-16-33(7)25-20-26(37)29(39-19-12-22(2)3)23(4)24(25)10-11-27(33)34(35,8)17-15-31(5)13-14-32(6,30(36)38)21-28(31)35/h10-12,20,28H,9,13-19,21H2,1-8H3,(H2,36,38)/t28-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 531.78 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 146610072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).