4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene

C36H61NO5 — CID 145092666

IUPAC4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
SMILESC.C=CC.CC1C(OC(=O)CCC(=O)O)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C(=O)N(C)C)CC[C@]21C
InChIInChI=1S/C32H51NO5.C3H6.CH4/c1-20-21-13-17-31(4)25(29(21,2)16-14-24(20)38-27(36)12-11-26(34)35)10-9-22-23-8-7-15-32(23,28(37)33(5)6)19-18-30(22,31)3;1-3-2;/h20-25H,7-19H2,1-6H3,(H,34,35);3H,1H2,2H3;1H4/t20?,21?,22?,23-,24?,25?,29?,30-,31?,32?;;/m1../s1
InChIKeyVSTSBAGQSUSQQT-DKTXDXISSA-N
MW587.89 g/mol
LogP8.14
Rot. Bonds5

About 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene

4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene (PubChem CID 145092666) has the molecular formula C36H61NO5 and a molecular weight of 587.89 g/mol. Its IUPAC name is 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene.

Molecular Properties

Compound Name4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
PubChem CID145092666
Molecular FormulaC36H61NO5
Molecular Weight587.89 g/mol
Exact Mass587.45
IUPAC Name4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
SMILESC.C=CC.CC1C(OC(=O)CCC(=O)O)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C(=O)N(C)C)CC[C@]21C
InChIInChI=1S/C32H51NO5.C3H6.CH4/c1-20-21-13-17-31(4)25(29(21,2)16-14-24(20)38-27(36)12-11-26(34)35)10-9-22-23-8-7-15-32(23,28(37)33(5)6)19-18-30(22,31)3;1-3-2;/h20-25H,7-19H2,1-6H3,(H,34,35);3H,1H2,2H3;1H4/t20?,21?,22?,23-,24?,25?,29?,30-,31?,32?;;/m1../s1
InChIKeyVSTSBAGQSUSQQT-DKTXDXISSA-N
XLogP8.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene with MolForge

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Related Compounds

4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 126542353
methane;methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate;prop-1-ene
CID 142337157
8-[[(5aR)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]octanoic acid
CID 144917926
(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene
CID 143549657
(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol
CID 144917702
5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 129081979
[8a-(dimethylcarbamoyl)-4,6a,12,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl] 3-hydroxy-4-oxobutanoate;methane;methanol
CID 145092703
(5aR,7aS,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145006901
5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126757914
(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene
CID 143669216
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid
CID 142132780

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene?
The IUPAC name of 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene (CID 145092666) is 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene.
What is the SMILES notation for 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene?
The canonical SMILES for 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene is C.C=CC.CC1C(OC(=O)CCC(=O)O)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C(=O)N(C)C)CC[C@]21C.
What is the InChIKey of 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene?
The InChIKey is VSTSBAGQSUSQQT-DKTXDXISSA-N. The full InChI is InChI=1S/C32H51NO5.C3H6.CH4/c1-20-21-13-17-31(4)25(29(21,2)16-14-24(20)38-27(36)12-11-26(34)35)10-9-22-23-8-7-15-32(23,28(37)33(5)6)19-18-30(22,31)3;1-3-2;/h20-25H,7-19H2,1-6H3,(H,34,35);3H,1H2,2H3;1H4/t20?,21?,22?,23-,24?,25?,29?,30-,31?,32?;;/m1../s1.
What are the key properties of 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene?
4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene has a molecular weight of 587.89 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene is sourced from PubChem (CID 145092666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).