N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide

C38H53N3O4 — CID 170730083

IUPACN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N4C[C@H]5CN(C)C[C@H]5C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H53N3O4/c1-23-26-9-10-29-36(4,27(26)17-28(42)31(23)43)14-16-38(6)30-18-35(3,13-11-34(30,2)12-15-37(29,38)5)40(8)32(44)33(45)41-21-24-19-39(7)20-25(24)22-41/h9-10,17,24-25,30,43H,11-16,18-22H2,1-8H3/t24-,25+,30?,34-,35-,36+,37-,38+/m1/s1
InChIKeyQNZZUXVMDGOHFC-WMHLVMAASA-N
MW615.86 g/mol
LogP5.84
Rot. Bonds1

About N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide

N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide (PubChem CID 170730083) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
PubChem CID170730083
Molecular FormulaC38H53N3O4
Molecular Weight615.86 g/mol
Exact Mass615.40
IUPAC NameN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N4C[C@H]5CN(C)C[C@H]5C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H53N3O4/c1-23-26-9-10-29-36(4,27(26)17-28(42)31(23)43)14-16-38(6)30-18-35(3,13-11-34(30,2)12-15-37(29,38)5)40(8)32(44)33(45)41-21-24-19-39(7)20-25(24)22-41/h9-10,17,24-25,30,43H,11-16,18-22H2,1-8H3/t24-,25+,30?,34-,35-,36+,37-,38+/m1/s1
InChIKeyQNZZUXVMDGOHFC-WMHLVMAASA-N
XLogP5.84
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide with MolForge

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Related Compounds

N-[(2R,4aS,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetamide
CID 170730126
N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide
CID 170730004
N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide
CID 170730053
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
N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
CID 170730108
(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
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,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
CID 146610449
[(2R,4aR,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 carbamate
CID 118570856
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
CID 163073282
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide (CID 170730083) is N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N4C[C@H]5CN(C)C[C@H]5C4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide?
The InChIKey is QNZZUXVMDGOHFC-WMHLVMAASA-N. The full InChI is InChI=1S/C38H53N3O4/c1-23-26-9-10-29-36(4,27(26)17-28(42)31(23)43)14-16-38(6)30-18-35(3,13-11-34(30,2)12-15-37(29,38)5)40(8)32(44)33(45)41-21-24-19-39(7)20-25(24)22-41/h9-10,17,24-25,30,43H,11-16,18-22H2,1-8H3/t24-,25+,30?,34-,35-,36+,37-,38+/m1/s1.
What are the key properties of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide?
N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide has a molecular weight of 615.86 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 170730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).