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

C39H59NO3 — CID 145237840

IUPACethyl 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
SMILESCCOC(=O)C1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(CCNC)CC(=O)C(C(C)C)=C6C5CCC34)C2C)CC1
InChIInChI=1S/C39H59NO3/c1-8-43-36(42)27-11-9-26(10-12-27)28-15-18-37(5)30(25(28)4)16-19-38(6)31-17-20-39(21-22-40-7)23-32(41)34(24(2)3)35(39)29(31)13-14-33(37)38/h9,15,24-25,27,29-31,33,40H,8,10-14,16-23H2,1-7H3
InChIKeyKLLOUZQXDVEEOG-UHFFFAOYSA-N
MW589.91 g/mol
LogP8.62
Rot. Bonds7

About 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

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 (PubChem CID 145237840) has the molecular formula C39H59NO3 and a molecular weight of 589.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID145237840
Molecular FormulaC39H59NO3
Molecular Weight589.91 g/mol
Exact Mass589.45
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(CCNC)CC(=O)C(C(C)C)=C6C5CCC34)C2C)CC1
InChIInChI=1S/C39H59NO3/c1-8-43-36(42)27-11-9-26(10-12-27)28-15-18-37(5)30(25(28)4)16-19-38(6)31-17-20-39(21-22-40-7)23-32(41)34(24(2)3)35(39)29(31)13-14-33(37)38/h9,15,24-25,27,29-31,33,40H,8,10-14,16-23H2,1-7H3
InChIKeyKLLOUZQXDVEEOG-UHFFFAOYSA-N
XLogP8.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-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]benzoate;ethane
CID 145237815
5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145280098
3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344673
3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-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]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344721
3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-chloro-4-methylbenzene
CID 145344675
3-[2-[3a-[2-[(3-aminooxetane-3-carbonyl)amino]ethyl]-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]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344724
4-[[3a-(2-benzamidoethyl)-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 144647803
1-O-[3a-(2-aminoethyl)-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-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
CID 130199726
3-[2-[3a-(2-aminoethyl)-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]acetyl]-2-methylcyclobutane-1-carbaldehyde
CID 130200048
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
3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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]acetyl]-2-methylcyclobutane-1-carboxylic acid;6-methylpyridine-3-carbaldehyde
CID 145344510
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CC=C(C2=CCC3(C)C(CCC4(C)C5CCC6(CCNC)CC(=O)C(C(C)C)=C6C5CCC34)C2C)CC1.
What is the InChIKey of 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?
The InChIKey is KLLOUZQXDVEEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59NO3/c1-8-43-36(42)27-11-9-26(10-12-27)28-15-18-37(5)30(25(28)4)16-19-38(6)31-17-20-39(21-22-40-7)23-32(41)34(24(2)3)35(39)29(31)13-14-33(37)38/h9,15,24-25,27,29-31,33,40H,8,10-14,16-23H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 589.91 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145237840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).