4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C38H59N3O5S — CID 155393482

IUPAC4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1C(C2=CCC(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCC(=O)N5CCN(S(C)(=O)=O)CC5)CCCC4C3CCC21
InChIInChI=1S/C38H59N3O5S/c1-25-28(26-7-9-27(10-8-26)35(43)44)13-17-36(2)30(25)14-18-37(3)31-15-19-38(16-5-6-32(38)29(31)11-12-33(36)37)39-24-34(42)40-20-22-41(23-21-40)47(4,45)46/h7,13,25,27,29-33,39H,5-6,8-12,14-24H2,1-4H3,(H,43,44)
InChIKeyDYIZMWHVHSDGDS-UHFFFAOYSA-N
MW669.97 g/mol
LogP5.85
Rot. Bonds6

About 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 155393482) has the molecular formula C38H59N3O5S and a molecular weight of 669.97 g/mol. Its IUPAC name is 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID155393482
Molecular FormulaC38H59N3O5S
Molecular Weight669.97 g/mol
Exact Mass669.42
IUPAC Name4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1C(C2=CCC(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCC(=O)N5CCN(S(C)(=O)=O)CC5)CCCC4C3CCC21
InChIInChI=1S/C38H59N3O5S/c1-25-28(26-7-9-27(10-8-26)35(43)44)13-17-36(2)30(25)14-18-37(3)31-15-19-38(16-5-6-32(38)29(31)11-12-33(36)37)39-24-34(42)40-20-22-41(23-21-40)47(4,45)46/h7,13,25,27,29-33,39H,5-6,8-12,14-24H2,1-4H3,(H,43,44)
InChIKeyDYIZMWHVHSDGDS-UHFFFAOYSA-N
XLogP5.85
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
CID 144944747
4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene
CID 144944596
4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 155393467
4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 144944850
5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene
CID 144944898
benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 155028694
ethyl (1R)-4-[(3aS,5bS,11aR,13aS)-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]cyclohex-3-ene-1-carboxylate
CID 130344550
N-[2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 144944729
5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol
CID 155028791
(1R)-4-[(3aS,5bS,11aR,13aS)-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]cyclohex-3-ene-1-carbaldehyde
CID 130343951
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
ethyl 4-[5b,8,11a-trimethyl-3a-[2-(methylamino)ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 145237840

Frequently Asked Questions

What is the IUPAC name of 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 155393482) is 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC1C(C2=CCC(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCC(=O)N5CCN(S(C)(=O)=O)CC5)CCCC4C3CCC21.
What is the InChIKey of 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DYIZMWHVHSDGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O5S/c1-25-28(26-7-9-27(10-8-26)35(43)44)13-17-36(2)30(25)14-18-37(3)31-15-19-38(16-5-6-32(38)29(31)11-12-33(36)37)39-24-34(42)40-20-22-41(23-21-40)47(4,45)46/h7,13,25,27,29-33,39H,5-6,8-12,14-24H2,1-4H3,(H,43,44).
What are the key properties of 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 669.97 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155393482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).