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

C43H63ClN2O6 — CID 123440444

IUPAC4-[[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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cn2)CC1=O
InChIInChI=1S/C43H63ClN2O6/c1-25(2)35-29(47)20-43(32(48)24-45-23-27-11-10-26(44)22-46-27)19-18-41(8)28(36(35)43)12-13-31-40(7)16-15-33(52-34(49)21-38(3,4)37(50)51)39(5,6)30(40)14-17-42(31,41)9/h10-11,22,25,28,30-33,45,48H,12-21,23-24H2,1-9H3,(H,50,51)
InChIKeyAYGRIFZTPBUVFC-UHFFFAOYSA-N
MW739.44 g/mol
LogP8.58
Rot. Bonds10

About 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

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 (PubChem CID 123440444) has the molecular formula C43H63ClN2O6 and a molecular weight of 739.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID123440444
Molecular FormulaC43H63ClN2O6
Molecular Weight739.44 g/mol
Exact Mass738.44
IUPAC Name4-[[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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cn2)CC1=O
InChIInChI=1S/C43H63ClN2O6/c1-25(2)35-29(47)20-43(32(48)24-45-23-27-11-10-26(44)22-46-27)19-18-41(8)28(36(35)43)12-13-31-40(7)16-15-33(52-34(49)21-38(3,4)37(50)51)39(5,6)30(40)14-17-42(31,41)9/h10-11,22,25,28,30-33,45,48H,12-21,23-24H2,1-9H3,(H,50,51)
InChIKeyAYGRIFZTPBUVFC-UHFFFAOYSA-N
XLogP8.58
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.44
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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
4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-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 144647763
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-[[3a-[1-hydroxy-2-(1,3-thiazol-5-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 123792580
4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[1-(4-chlorophenyl)cyclopropyl]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 144647568
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,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-[[(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
4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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 123685727
4-[[3a-[1-hydroxy-2-(oxolan-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 123153278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cn2)CC1=O.
What is the InChIKey of 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?
The InChIKey is AYGRIFZTPBUVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63ClN2O6/c1-25(2)35-29(47)20-43(32(48)24-45-23-27-11-10-26(44)22-46-27)19-18-41(8)28(36(35)43)12-13-31-40(7)16-15-33(52-34(49)21-38(3,4)37(50)51)39(5,6)30(40)14-17-42(31,41)9/h10-11,22,25,28,30-33,45,48H,12-21,23-24H2,1-9H3,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 739.44 g/mol, XLogP of 8.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123440444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).