(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C43H56N4O3 — CID 163322291

IUPAC(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)NCc4cn(Cc5ccc(C(C)(C)C)cc5)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H56N4O3/c1-27-31-14-15-34-41(7,32(31)22-33(48)36(27)49)19-21-43(9)35-23-40(6,17-16-39(35,5)18-20-42(34,43)8)37(50)44-24-30-26-47(46-45-30)25-28-10-12-29(13-11-28)38(2,3)4/h10-15,22,26,35,49H,16-21,23-25H2,1-9H3,(H,44,50)/t35?,39-,40-,41+,42-,43+/m1/s1
InChIKeyQLFCJGYFBTYJGC-RSWNTZNOSA-N
MW676.95 g/mol
LogP8.87
Rot. Bonds5

About (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 163322291) has the molecular formula C43H56N4O3 and a molecular weight of 676.95 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID163322291
Molecular FormulaC43H56N4O3
Molecular Weight676.95 g/mol
Exact Mass676.44
IUPAC Name(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)NCc4cn(Cc5ccc(C(C)(C)C)cc5)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H56N4O3/c1-27-31-14-15-34-41(7,32(31)22-33(48)36(27)49)19-21-43(9)35-23-40(6,17-16-39(35,5)18-20-42(34,43)8)37(50)44-24-30-26-47(46-45-30)25-28-10-12-29(13-11-28)38(2,3)4/h10-15,22,26,35,49H,16-21,23-25H2,1-9H3,(H,44,50)/t35?,39-,40-,41+,42-,43+/m1/s1
InChIKeyQLFCJGYFBTYJGC-RSWNTZNOSA-N
XLogP8.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-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)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 163322291) is (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)NCc4cn(Cc5ccc(C(C)(C)C)cc5)nn4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is QLFCJGYFBTYJGC-RSWNTZNOSA-N. The full InChI is InChI=1S/C43H56N4O3/c1-27-31-14-15-34-41(7,32(31)22-33(48)36(27)49)19-21-43(9)35-23-40(6,17-16-39(35,5)18-20-42(34,43)8)37(50)44-24-30-26-47(46-45-30)25-28-10-12-29(13-11-28)38(2,3)4/h10-15,22,26,35,49H,16-21,23-25H2,1-9H3,(H,44,50)/t35?,39-,40-,41+,42-,43+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 676.95 g/mol, XLogP of 8.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 163322291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).