4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H75ClN2O7 — CID 134260050

IUPAC4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)OC(CN(CCN(C)C)Cc1ccccc1Cl)C12CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C50H75ClN2O7/c1-31(2)42-37(55)27-50(40(59-32(3)54)30-53(26-25-52(11)12)29-33-15-13-14-16-36(33)51)24-23-48(9)35-17-18-38-46(6,7)39(60-41(56)28-45(4,5)44(57)58)20-21-47(38,8)34(35)19-22-49(48,10)43(42)50/h13-16,31,34-35,38-40H,17-30H2,1-12H3,(H,57,58)/t34-,35+,38-,39-,40?,47+,48-,49+,50?/m0/s1
InChIKeyJOOIEKNWVRTFHN-PWGRHVQQSA-N
MW851.61 g/mol
LogP10.03
Rot. Bonds14

About 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 134260050) has the molecular formula C50H75ClN2O7 and a molecular weight of 851.61 g/mol. Its IUPAC name is 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID134260050
Molecular FormulaC50H75ClN2O7
Molecular Weight851.61 g/mol
Exact Mass850.53
IUPAC Name4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)OC(CN(CCN(C)C)Cc1ccccc1Cl)C12CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C50H75ClN2O7/c1-31(2)42-37(55)27-50(40(59-32(3)54)30-53(26-25-52(11)12)29-33-15-13-14-16-36(33)51)24-23-48(9)35-17-18-38-46(6,7)39(60-41(56)28-45(4,5)44(57)58)20-21-47(38,8)34(35)19-22-49(48,10)43(42)50/h13-16,31,34-35,38-40H,17-30H2,1-12H3,(H,57,58)/t34-,35+,38-,39-,40?,47+,48-,49+,50?/m0/s1
InChIKeyJOOIEKNWVRTFHN-PWGRHVQQSA-N
XLogP10.03
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.61
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)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 71612656
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]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 71614927
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)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 130396895
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(2,4-dichlorophenyl)methyl-[2-(dimethylamino)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 130396695
4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130396785
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]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 118287393
4-[[3a-[2-[benzyl-[2-(dimethylamino)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 78133761
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)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 71613749
4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1S)-2-[(3-chloro-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130396890
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[acetyl-[(4-chlorophenyl)methyl]amino]-1-acetyloxyethyl]-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 86690387
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-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 123935047

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 134260050) is 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(=O)OC(CN(CCN(C)C)Cc1ccccc1Cl)C12CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1=C(C(C)C)C(=O)C2.
What is the InChIKey of 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JOOIEKNWVRTFHN-PWGRHVQQSA-N. The full InChI is InChI=1S/C50H75ClN2O7/c1-31(2)42-37(55)27-50(40(59-32(3)54)30-53(26-25-52(11)12)29-33-15-13-14-16-36(33)51)24-23-48(9)35-17-18-38-46(6,7)39(60-41(56)28-45(4,5)44(57)58)20-21-47(38,8)34(35)19-22-49(48,10)43(42)50/h13-16,31,34-35,38-40H,17-30H2,1-12H3,(H,57,58)/t34-,35+,38-,39-,40?,47+,48-,49+,50?/m0/s1.
What are the key properties of 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 851.61 g/mol, XLogP of 10.03, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[1-acetyloxy-2-[(2-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5a,8,8,11a,13a-pentamethyl-2-oxo-1-propan-2-yl-4,5,5b,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 134260050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).