3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide

C33H48N2O2 — CID 138568118

IUPAC3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H48N2O2/c1-21-16-22(20-34)18-30(4)23(21)8-10-31(5)26(30)17-25(36)28-24-19-29(2,3)12-14-33(24,11-9-27(37)35-7)15-13-32(28,31)6/h17-18,21,23-24,28H,8-16,19H2,1-7H3,(H,35,37)/t21-,23+,24?,28?,30+,31-,32-,33-/m1/s1
InChIKeyHYHQPMMBTRAVRG-IGZKRICBSA-N
MW504.76 g/mol
LogP7.16
Rot. Bonds3

About 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide

3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide (PubChem CID 138568118) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
PubChem CID138568118
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H48N2O2/c1-21-16-22(20-34)18-30(4)23(21)8-10-31(5)26(30)17-25(36)28-24-19-29(2,3)12-14-33(24,11-9-27(37)35-7)15-13-32(28,31)6/h17-18,21,23-24,28H,8-16,19H2,1-7H3,(H,35,37)/t21-,23+,24?,28?,30+,31-,32-,33-/m1/s1
InChIKeyHYHQPMMBTRAVRG-IGZKRICBSA-N
XLogP7.16
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide with MolForge

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Related Compounds

3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-N-(oxetan-3-yl)propanamide
CID 66546388
3-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]-N-ethylpropanamide
CID 158082739
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577
tert-butyl 3-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoate
CID 123555810
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546195
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide
CID 126514018
3-[(4aR,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propanoic acid
CID 88988427
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide?
The IUPAC name of 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide (CID 138568118) is 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide is CNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide?
The InChIKey is HYHQPMMBTRAVRG-IGZKRICBSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-21-16-22(20-34)18-30(4)23(21)8-10-31(5)26(30)17-25(36)28-24-19-29(2,3)12-14-33(24,11-9-27(37)35-7)15-13-32(28,31)6/h17-18,21,23-24,28H,8-16,19H2,1-7H3,(H,35,37)/t21-,23+,24?,28?,30+,31-,32-,33-/m1/s1.
What are the key properties of 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide?
3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide has a molecular weight of 504.76 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide is sourced from PubChem (CID 138568118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).