4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C44H65NO5 — CID 134260101

IUPAC4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccccc2)CC1
InChIInChI=1S/C44H65NO5/c1-28(2)30-16-19-43(33(46)26-45-25-29-12-10-9-11-13-29)22-20-39(5)31(36(30)43)14-15-32-40(39,6)21-23-44-27-42(44,8)34(17-18-41(32,44)7)50-35(47)24-38(3,4)37(48)49/h9-13,28,31-34,45-46H,14-27H2,1-8H3,(H,48,49)/t31-,32+,33-,34+,39-,40-,41-,42?,43-,44+/m1/s1
InChIKeyJOXCCOKGJTYUBH-SFHFLFOUSA-N
MW688.01 g/mol
LogP9.11
Rot. Bonds10

About 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 134260101) has the molecular formula C44H65NO5 and a molecular weight of 688.01 g/mol. Its IUPAC name is 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID134260101
Molecular FormulaC44H65NO5
Molecular Weight688.01 g/mol
Exact Mass687.49
IUPAC Name4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccccc2)CC1
InChIInChI=1S/C44H65NO5/c1-28(2)30-16-19-43(33(46)26-45-25-29-12-10-9-11-13-29)22-20-39(5)31(36(30)43)14-15-32-40(39,6)21-23-44-27-42(44,8)34(17-18-41(32,44)7)50-35(47)24-38(3,4)37(48)49/h9-13,28,31-34,45-46H,14-27H2,1-8H3,(H,48,49)/t31-,32+,33-,34+,39-,40-,41-,42?,43-,44+/m1/s1
InChIKeyJOXCCOKGJTYUBH-SFHFLFOUSA-N
XLogP9.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.01
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-fluorophenyl)methylamino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260207
bis(4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid);4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 159027641
5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 118494762
5-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 134260034
4-[[(3aR,5aR,9S,11aR,11bR,13aS)-3a-[1-hydroxy-2-(2-phenylethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 163776257
4-[[3a-[1-hydroxy-2-(pyridin-2-ylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 123390843
5-[[3a-[2-(benzylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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]-3,3-dimethyl-5-oxopentanoic acid
CID 123182672
4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 130397075
4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[(5-chloropyrimidin-2-yl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 134260058
4-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]-1,2,14,18-tetramethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260158
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 71613751
4-[[3a-[2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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
CID 123440444

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 134260101) is 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccccc2)CC1.
What is the InChIKey of 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JOXCCOKGJTYUBH-SFHFLFOUSA-N. The full InChI is InChI=1S/C44H65NO5/c1-28(2)30-16-19-43(33(46)26-45-25-29-12-10-9-11-13-29)22-20-39(5)31(36(30)43)14-15-32-40(39,6)21-23-44-27-42(44,8)34(17-18-41(32,44)7)50-35(47)24-38(3,4)37(48)49/h9-13,28,31-34,45-46H,14-27H2,1-8H3,(H,48,49)/t31-,32+,33-,34+,39-,40-,41-,42?,43-,44+/m1/s1.
What are the key properties of 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 688.01 g/mol, XLogP of 9.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,5S,10S,13S,14R,17S,20S)-5-[(1S)-2-(benzylamino)-1-hydroxyethyl]-1,2,14,18-tetramethyl-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 134260101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).