[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C38H59N3O6 — CID 143827188

IUPAC[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
SMILESCCO/N=C(\N)C(=O)NC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C38H59N3O6/c1-10-46-41-32(39)33(45)40-38-18-13-24-23(31(38)30(22(2)3)25(43)19-38)11-12-27-36(24,8)16-14-26-35(6,7)28(15-17-37(26,27)9)47-29(44)20-34(4,5)21-42/h21-24,26-28H,10-20H2,1-9H3,(H2,39,41)(H,40,45)
InChIKeyQRCVCAGXNWPMQI-UHFFFAOYSA-N
MW653.91 g/mol
LogP6.28
Rot. Bonds8

About [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 143827188) has the molecular formula C38H59N3O6 and a molecular weight of 653.91 g/mol. Its IUPAC name is [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
PubChem CID143827188
Molecular FormulaC38H59N3O6
Molecular Weight653.91 g/mol
Exact Mass653.44
IUPAC Name[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
SMILESCCO/N=C(\N)C(=O)NC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C38H59N3O6/c1-10-46-41-32(39)33(45)40-38-18-13-24-23(31(38)30(22(2)3)25(43)19-38)11-12-27-36(24,8)16-14-26-35(6,7)28(15-17-37(26,27)9)47-29(44)20-34(4,5)21-42/h21-24,26-28H,10-20H2,1-9H3,(H2,39,41)(H,40,45)
InChIKeyQRCVCAGXNWPMQI-UHFFFAOYSA-N
XLogP6.28
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate with MolForge

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Related Compounds

[3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827112
[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827284
[5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
CID 143827318
[5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827118
[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid
CID 143827288
4-[[(3aR,5bS,9S,11aR)-3a-(2,2-dimethylpropanoylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70994149
4-[[(3aR,5bS,9S,11aR)-3a-(cyclohexylcarbamoylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70994111
[3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
CID 144647593
4-[[(3aR,5bS,9S,11aR,13aS)-5b,8,8,11a-tetramethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-4-oxobutanoic acid
CID 143827093
4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 143827067
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 143827070
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 58206561

Frequently Asked Questions

What is the IUPAC name of [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The IUPAC name of [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 143827188) is [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CCO/N=C(\N)C(=O)NC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C1=C(C(C)C)C(=O)C2.
What is the InChIKey of [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
The InChIKey is QRCVCAGXNWPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O6/c1-10-46-41-32(39)33(45)40-38-18-13-24-23(31(38)30(22(2)3)25(43)19-38)11-12-27-36(24,8)16-14-26-35(6,7)28(15-17-37(26,27)9)47-29(44)20-34(4,5)21-42/h21-24,26-28H,10-20H2,1-9H3,(H2,39,41)(H,40,45).
What are the key properties of [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?
[3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 653.91 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[[(2Z)-2-amino-2-ethoxyiminoacetyl]amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 143827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).