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

C44H62FNO6 — CID 134260207

IUPAC4-[[(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
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)CNCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C44H62FNO6/c1-26(2)35-30(47)21-43(32(48)24-46-23-27-9-11-28(45)12-10-27)19-17-39(5)29(36(35)43)13-14-31-40(39,6)18-20-44-25-42(44,8)33(15-16-41(31,44)7)52-34(49)22-38(3,4)37(50)51/h9-12,26,29,31-33,46,48H,13-25H2,1-8H3,(H,50,51)/t29-,31+,32-,33+,39-,40-,41-,42?,43+,44+/m1/s1
InChIKeyTUBFPOKZQNNPJU-RVZHWOBXSA-N
MW719.98 g/mol
LogP8.42
Rot. Bonds10

About 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

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 (PubChem CID 134260207) has the molecular formula C44H62FNO6 and a molecular weight of 719.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID134260207
Molecular FormulaC44H62FNO6
Molecular Weight719.98 g/mol
Exact Mass719.46
IUPAC Name4-[[(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
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)CNCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C44H62FNO6/c1-26(2)35-30(47)21-43(32(48)24-46-23-27-9-11-28(45)12-10-27)19-17-39(5)29(36(35)43)13-14-31-40(39,6)18-20-44-25-42(44,8)33(15-16-41(31,44)7)52-34(49)22-38(3,4)37(50)51/h9-12,26,29,31-33,46,48H,13-25H2,1-8H3,(H,50,51)/t29-,31+,32-,33+,39-,40-,41-,42?,43+,44+/m1/s1
InChIKeyTUBFPOKZQNNPJU-RVZHWOBXSA-N
XLogP8.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.98
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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-[[(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-[[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
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[2-(dimethylamino)ethyl-[(4-fluorophenyl)methyl]amino]-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 71616805
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-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 130396628
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-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 130396223
5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 123587429
4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-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 130397102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CNCc2ccc(F)cc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is TUBFPOKZQNNPJU-RVZHWOBXSA-N. The full InChI is InChI=1S/C44H62FNO6/c1-26(2)35-30(47)21-43(32(48)24-46-23-27-9-11-28(45)12-10-27)19-17-39(5)29(36(35)43)13-14-31-40(39,6)18-20-44-25-42(44,8)33(15-16-41(31,44)7)52-34(49)22-38(3,4)37(50)51/h9-12,26,29,31-33,46,48H,13-25H2,1-8H3,(H,50,51)/t29-,31+,32-,33+,39-,40-,41-,42?,43+,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 719.98 g/mol, XLogP of 8.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134260207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).