1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea

C34H50N4O3 — CID 143827236

IUPAC1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea
SMILESCOC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)Nc6cncnc6)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C
InChIInChI=1S/C34H50N4O3/c1-20(2)28-24(39)16-34(38-30(40)37-21-17-35-19-36-18-21)15-10-23-22(29(28)34)8-9-26-32(23,5)13-11-25-31(3,4)27(41-7)12-14-33(25,26)6/h17-20,22-23,25-27H,8-16H2,1-7H3,(H2,37,38,40)
InChIKeyBTESIVKMCRUMBO-UHFFFAOYSA-N
MW562.80 g/mol
LogP6.96
Rot. Bonds4

About 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea

1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea (PubChem CID 143827236) has the molecular formula C34H50N4O3 and a molecular weight of 562.80 g/mol. Its IUPAC name is 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea
PubChem CID143827236
Molecular FormulaC34H50N4O3
Molecular Weight562.80 g/mol
Exact Mass562.39
IUPAC Name1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea
SMILESCOC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)Nc6cncnc6)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C
InChIInChI=1S/C34H50N4O3/c1-20(2)28-24(39)16-34(38-30(40)37-21-17-35-19-36-18-21)15-10-23-22(29(28)34)8-9-26-32(23,5)13-11-25-31(3,4)27(41-7)12-14-33(25,26)6/h17-20,22-23,25-27H,8-16H2,1-7H3,(H2,37,38,40)
InChIKeyBTESIVKMCRUMBO-UHFFFAOYSA-N
XLogP6.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea with MolForge

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Related Compounds

[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-(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
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
[(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
[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-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
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
acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one
CID 143827308
[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
[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
[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
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane;hydrochloride
CID 158300700

Frequently Asked Questions

What is the IUPAC name of 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea?
The IUPAC name of 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea (CID 143827236) is 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea is COC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)Nc6cncnc6)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C.
What is the InChIKey of 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea?
The InChIKey is BTESIVKMCRUMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O3/c1-20(2)28-24(39)16-34(38-30(40)37-21-17-35-19-36-18-21)15-10-23-22(29(28)34)8-9-26-32(23,5)13-11-25-31(3,4)27(41-7)12-14-33(25,26)6/h17-20,22-23,25-27H,8-16H2,1-7H3,(H2,37,38,40).
What are the key properties of 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea?
1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea has a molecular weight of 562.80 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxy-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-3a-yl)-3-pyrimidin-5-ylurea is sourced from PubChem (CID 143827236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).