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

C42H67NO7 — CID 123153278

IUPAC4-[[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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CNCC2CCCO2)CC1=O
InChIInChI=1S/C42H67NO7/c1-25(2)34-28(44)21-42(31(45)24-43-23-26-11-10-20-49-26)19-18-40(8)27(35(34)42)12-13-30-39(7)16-15-32(50-33(46)22-37(3,4)36(47)48)38(5,6)29(39)14-17-41(30,40)9/h25-27,29-32,43,45H,10-24H2,1-9H3,(H,47,48)
InChIKeyNXNWHIWAQIXIGW-UHFFFAOYSA-N
MW698.00 g/mol
LogP7.51
Rot. Bonds10

About 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

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 (PubChem CID 123153278) has the molecular formula C42H67NO7 and a molecular weight of 698.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID123153278
Molecular FormulaC42H67NO7
Molecular Weight698.00 g/mol
Exact Mass697.49
IUPAC Name4-[[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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CNCC2CCCO2)CC1=O
InChIInChI=1S/C42H67NO7/c1-25(2)34-28(44)21-42(31(45)24-43-23-26-11-10-20-49-26)19-18-40(8)27(35(34)42)12-13-30-39(7)16-15-32(50-33(46)22-37(3,4)36(47)48)38(5,6)29(39)14-17-41(30,40)9/h25-27,29-32,43,45H,10-24H2,1-9H3,(H,47,48)
InChIKeyNXNWHIWAQIXIGW-UHFFFAOYSA-N
XLogP7.51
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.00
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CNCC2CCCO2)CC1=O.
What is the InChIKey of 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?
The InChIKey is NXNWHIWAQIXIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67NO7/c1-25(2)34-28(44)21-42(31(45)24-43-23-26-11-10-20-49-26)19-18-40(8)27(35(34)42)12-13-30-39(7)16-15-32(50-33(46)22-37(3,4)36(47)48)38(5,6)29(39)14-17-41(30,40)9/h25-27,29-32,43,45H,10-24H2,1-9H3,(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 698.00 g/mol, XLogP of 7.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123153278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).