N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide

C31H43NO2 — CID 66778872

IUPACN-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC2(C)CCC3(C)C4=CC=C5C(C)=CC(=O)C=C5C4(C)CCC3(C)C2C1
InChIInChI=1S/C31H43NO2/c1-8-27(34)32(7)21-11-12-28(3)13-15-30(5)25-10-9-23-20(2)17-22(33)19-24(23)29(25,4)14-16-31(30,6)26(28)18-21/h9-10,17,19,21,26H,8,11-16,18H2,1-7H3
InChIKeyYDWPSRMUAMFUPG-UHFFFAOYSA-N
MW461.69 g/mol
LogP6.96
Rot. Bonds2

About N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide

N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide (PubChem CID 66778872) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide
PubChem CID66778872
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC NameN-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC2(C)CCC3(C)C4=CC=C5C(C)=CC(=O)C=C5C4(C)CCC3(C)C2C1
InChIInChI=1S/C31H43NO2/c1-8-27(34)32(7)21-11-12-28(3)13-15-30(5)25-10-9-23-20(2)17-22(33)19-24(23)29(25,4)14-16-31(30,6)26(28)18-21/h9-10,17,19,21,26H,8,11-16,18H2,1-7H3
InChIKeyYDWPSRMUAMFUPG-UHFFFAOYSA-N
XLogP6.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide with MolForge

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Related Compounds

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(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
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(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
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(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[[1-hydroxyethyl(methyl)amino]methyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
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methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
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N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide
CID 170730110

Frequently Asked Questions

What is the IUPAC name of N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide?
The IUPAC name of N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide (CID 66778872) is N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide?
The canonical SMILES for N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide is CCC(=O)N(C)C1CCC2(C)CCC3(C)C4=CC=C5C(C)=CC(=O)C=C5C4(C)CCC3(C)C2C1.
What is the InChIKey of N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide?
The InChIKey is YDWPSRMUAMFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2/c1-8-27(34)32(7)21-11-12-28(3)13-15-30(5)25-10-9-23-20(2)17-22(33)19-24(23)29(25,4)14-16-31(30,6)26(28)18-21/h9-10,17,19,21,26H,8,11-16,18H2,1-7H3.
What are the key properties of N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide?
N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide has a molecular weight of 461.69 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,6a,6a,9,14a-pentamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-2-yl)-N-methylpropanamide is sourced from PubChem (CID 66778872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).