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

C34H47NO3 — CID 129067430

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C34H47NO3/c1-21(2)11-18-38-28-22(3)23-9-10-26-32(6,24(23)19-25(28)36)15-17-34(8)27-20-31(5,29(35)37)13-12-30(27,4)14-16-33(26,34)7/h9-11,19,27H,12-18,20H2,1-8H3,(H2,35,37)/t27-,30-,31-,32+,33-,34+/m1/s1
InChIKeySRNNYHOACVSHMS-SAQIBKBSSA-N
MW517.75 g/mol
LogP7.52
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 129067430) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID129067430
Molecular FormulaC34H47NO3
Molecular Weight517.75 g/mol
Exact Mass517.36
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C34H47NO3/c1-21(2)11-18-38-28-22(3)23-9-10-26-32(6,24(23)19-25(28)36)15-17-34(8)27-20-31(5,29(35)37)13-12-30(27,4)14-16-33(26,34)7/h9-11,19,27H,12-18,20H2,1-8H3,(H2,35,37)/t27-,30-,31-,32+,33-,34+/m1/s1
InChIKeySRNNYHOACVSHMS-SAQIBKBSSA-N
XLogP7.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 57.52
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)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 129067430) is (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is SRNNYHOACVSHMS-SAQIBKBSSA-N. The full InChI is InChI=1S/C34H47NO3/c1-21(2)11-18-38-28-22(3)23-9-10-26-32(6,24(23)19-25(28)36)15-17-34(8)27-20-31(5,29(35)37)13-12-30(27,4)14-16-33(26,34)7/h9-11,19,27H,12-18,20H2,1-8H3,(H2,35,37)/t27-,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 517.75 g/mol, XLogP of 7.52, 4 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)-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 129067430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).