4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H67NO8 — CID 144524669

IUPAC4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCC1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(C(=O)CN(CCCC(O)CO)Cc2ccccc2)CC1=O
InChIInChI=1S/C46H67NO8/c1-7-32-36(50)24-46(39(51)27-47(23-11-14-31(49)28-48)26-30-12-9-8-10-13-30)22-18-35-33(41(32)46)15-16-38-44(5)21-19-37(29(2)34(44)17-20-45(35,38)6)55-40(52)25-43(3,4)42(53)54/h8-10,12-13,29,31,33-35,37-38,48-49H,7,11,14-28H2,1-6H3,(H,53,54)
InChIKeyKSWMWFUWYGOKSS-UHFFFAOYSA-N
MW762.04 g/mol
LogP7.56
Rot. Bonds15

About 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 144524669) has the molecular formula C46H67NO8 and a molecular weight of 762.04 g/mol. Its IUPAC name is 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID144524669
Molecular FormulaC46H67NO8
Molecular Weight762.04 g/mol
Exact Mass761.49
IUPAC Name4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCC1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(C(=O)CN(CCCC(O)CO)Cc2ccccc2)CC1=O
InChIInChI=1S/C46H67NO8/c1-7-32-36(50)24-46(39(51)27-47(23-11-14-31(49)28-48)26-30-12-9-8-10-13-30)22-18-35-33(41(32)46)15-16-38-44(5)21-19-37(29(2)34(44)17-20-45(35,38)6)55-40(52)25-43(3,4)42(53)54/h8-10,12-13,29,31,33-35,37-38,48-49H,7,11,14-28H2,1-6H3,(H,53,54)
InChIKeyKSWMWFUWYGOKSS-UHFFFAOYSA-N
XLogP7.56
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.04
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 144524669) is 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CCC1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(C(=O)CN(CCCC(O)CO)Cc2ccccc2)CC1=O.
What is the InChIKey of 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is KSWMWFUWYGOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67NO8/c1-7-32-36(50)24-46(39(51)27-47(23-11-14-31(49)28-48)26-30-12-9-8-10-13-30)22-18-35-33(41(32)46)15-16-38-44(5)21-19-37(29(2)34(44)17-20-45(35,38)6)55-40(52)25-43(3,4)42(53)54/h8-10,12-13,29,31,33-35,37-38,48-49H,7,11,14-28H2,1-6H3,(H,53,54).
What are the key properties of 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 762.04 g/mol, XLogP of 7.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-[2-[benzyl(4,5-dihydroxypentyl)amino]acetyl]-1-ethyl-5b,8,11a-trimethyl-2-oxo-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 144524669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).