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

C34H49NO3 — CID 165069000

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-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=CC1O
InChIInChI=1S/C34H49NO3/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/h9-11,19,25,27,36H,12-18,20H2,1-8H3,(H2,35,37)/t25?,27-,30-,31-,32+,33-,34+/m1/s1
InChIKeySLEADEGAQJYRGQ-VVSZSOALSA-N
MW519.77 g/mol
LogP7.32
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 165069000) has the molecular formula C34H49NO3 and a molecular weight of 519.77 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
PubChem CID165069000
Molecular FormulaC34H49NO3
Molecular Weight519.77 g/mol
Exact Mass519.37
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-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=CC1O
InChIInChI=1S/C34H49NO3/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/h9-11,19,25,27,36H,12-18,20H2,1-8H3,(H2,35,37)/t25?,27-,30-,31-,32+,33-,34+/m1/s1
InChIKeySLEADEGAQJYRGQ-VVSZSOALSA-N
XLogP7.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-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)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (CID 165069000) is (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-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=CC1O.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is SLEADEGAQJYRGQ-VVSZSOALSA-N. The full InChI is InChI=1S/C34H49NO3/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/h9-11,19,25,27,36H,12-18,20H2,1-8H3,(H2,35,37)/t25?,27-,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 519.77 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-(3-methylbut-2-enoxy)-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 165069000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).