formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene

C38H59NO5 — CID 145170713

IUPACformamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
SMILESC=CC.CO.COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(O)CCCC6C5CCC43)C2(C)C)cc1.NC=O
InChIInChI=1S/C33H46O3.C3H6.CH3NO.CH4O/c1-30(2)24(21-8-10-22(11-9-21)29(34)36-5)14-18-32(4)27(30)16-19-31(3)25-15-20-33(35)17-6-7-26(33)23(25)12-13-28(31)32;1-3-2;2-1-3;1-2/h8-11,14,23,25-28,35H,6-7,12-13,15-20H2,1-5H3;3H,1H2,2H3;1H,(H2,2,3);2H,1H3
InChIKeyZNUHMKHTLUEGLZ-UHFFFAOYSA-N
MW609.89 g/mol
LogP7.58
Rot. Bonds2

About formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene

formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene (PubChem CID 145170713) has the molecular formula C38H59NO5 and a molecular weight of 609.89 g/mol. Its IUPAC name is formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene.

Molecular Properties

Compound Nameformamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
PubChem CID145170713
Molecular FormulaC38H59NO5
Molecular Weight609.89 g/mol
Exact Mass609.44
IUPAC Nameformamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
SMILESC=CC.CO.COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(O)CCCC6C5CCC43)C2(C)C)cc1.NC=O
InChIInChI=1S/C33H46O3.C3H6.CH3NO.CH4O/c1-30(2)24(21-8-10-22(11-9-21)29(34)36-5)14-18-32(4)27(30)16-19-31(3)25-15-20-33(35)17-6-7-26(33)23(25)12-13-28(31)32;1-3-2;2-1-3;1-2/h8-11,14,23,25-28,35H,6-7,12-13,15-20H2,1-5H3;3H,1H2,2H3;1H,(H2,2,3);2H,1H3
InChIKeyZNUHMKHTLUEGLZ-UHFFFAOYSA-N
XLogP7.58
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene with MolForge

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Related Compounds

ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
methyl 4-(3a-amino-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)benzoate
CID 123260618
(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 144981249
1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
CID 126599287
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
CID 145170809
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
tert-butyl 4-[(5aS,13bR)-3a-[(E)-3-amino-3-oxoprop-1-enyl]-5a,8,8,11a-tetramethyl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;prop-1-ene
CID 145082099
methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681861
N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
CID 145257929
ethyl 4-[(13bR)-3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 130413801
ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
CID 144681898

Frequently Asked Questions

What is the IUPAC name of formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene?
The IUPAC name of formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene (CID 145170713) is formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene.
What is the SMILES notation for formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene?
The canonical SMILES for formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene is C=CC.CO.COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(O)CCCC6C5CCC43)C2(C)C)cc1.NC=O.
What is the InChIKey of formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene?
The InChIKey is ZNUHMKHTLUEGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O3.C3H6.CH3NO.CH4O/c1-30(2)24(21-8-10-22(11-9-21)29(34)36-5)14-18-32(4)27(30)16-19-31(3)25-15-20-33(35)17-6-7-26(33)23(25)12-13-28(31)32;1-3-2;2-1-3;1-2/h8-11,14,23,25-28,35H,6-7,12-13,15-20H2,1-5H3;3H,1H2,2H3;1H,(H2,2,3);2H,1H3.
What are the key properties of formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene?
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene has a molecular weight of 609.89 g/mol, XLogP of 7.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene is sourced from PubChem (CID 145170713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).