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

C35H49NO3 — CID 145300981

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide
SMILESCC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@]5(C)C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C35H49NO3/c1-22(2)12-19-39-28-23(3)24-10-11-27-32(6,25(24)20-26(28)37)16-18-34(8)33(27,7)17-15-31(5)14-13-30(4,29(36)38)21-35(31,34)9/h10-12,20H,13-19,21H2,1-9H3,(H2,36,38)/t30-,31-,32+,33-,34-,35-/m1/s1
InChIKeyNBDMYQRLYXTMGP-AXLHTJFBSA-N
MW531.78 g/mol
LogP7.91
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide (PubChem CID 145300981) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide
PubChem CID145300981
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide
SMILESCC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@]5(C)C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C35H49NO3/c1-22(2)12-19-39-28-23(3)24-10-11-27-32(6,25(24)20-26(28)37)16-18-34(8)33(27,7)17-15-31(5)14-13-30(4,29(36)38)21-35(31,34)9/h10-12,20H,13-19,21H2,1-9H3,(H2,36,38)/t30-,31-,32+,33-,34-,35-/m1/s1
InChIKeyNBDMYQRLYXTMGP-AXLHTJFBSA-N
XLogP7.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-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,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide (CID 145300981) is (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide is CC(C)=CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@]5(C)C[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,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide?
The InChIKey is NBDMYQRLYXTMGP-AXLHTJFBSA-N. The full InChI is InChI=1S/C35H49NO3/c1-22(2)12-19-39-28-23(3)24-10-11-27-32(6,25(24)20-26(28)37)16-18-34(8)33(27,7)17-15-31(5)14-13-30(4,29(36)38)21-35(31,34)9/h10-12,20H,13-19,21H2,1-9H3,(H2,36,38)/t30-,31-,32+,33-,34-,35-/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide has a molecular weight of 531.78 g/mol, XLogP of 7.91, 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,14b-heptamethyl-10-(3-methylbut-2-enoxy)-11-oxo-3,4,5,6,13,14-hexahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 145300981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).