4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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

C49H75N3O7 — CID 118494774

IUPAC4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN2CCOCC2)Cc2cccnc2)CC1=O
InChIInChI=1S/C49H75N3O7/c1-32(2)41-35(53)27-49(38(54)31-52(30-33-11-10-20-50-29-33)22-21-51-23-25-58-26-24-51)19-18-47(8)34(42(41)49)12-13-37-46(7)16-15-39(59-40(55)28-44(3,4)43(56)57)45(5,6)36(46)14-17-48(37,47)9/h10-11,20,29,32,34,36-39,54H,12-19,21-28,30-31H2,1-9H3,(H,56,57)/t34-,36-,37-,38+,39+,46+,47-,48-,49+/m1/s1
InChIKeyLZBZBJRZQUFVHV-AFAWMVLBSA-N
MW818.15 g/mol
LogP7.97
Rot. Bonds13

About 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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

4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 (PubChem CID 118494774) has the molecular formula C49H75N3O7 and a molecular weight of 818.15 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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
PubChem CID118494774
Molecular FormulaC49H75N3O7
Molecular Weight818.15 g/mol
Exact Mass817.56
IUPAC Name4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN2CCOCC2)Cc2cccnc2)CC1=O
InChIInChI=1S/C49H75N3O7/c1-32(2)41-35(53)27-49(38(54)31-52(30-33-11-10-20-50-29-33)22-21-51-23-25-58-26-24-51)19-18-47(8)34(42(41)49)12-13-37-46(7)16-15-39(59-40(55)28-44(3,4)43(56)57)45(5,6)36(46)14-17-48(37,47)9/h10-11,20,29,32,34,36-39,54H,12-19,21-28,30-31H2,1-9H3,(H,56,57)/t34-,36-,37-,38+,39+,46+,47-,48-,49+/m1/s1
InChIKeyLZBZBJRZQUFVHV-AFAWMVLBSA-N
XLogP7.97
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.15
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 118494774) is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 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)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN2CCOCC2)Cc2cccnc2)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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?
The InChIKey is LZBZBJRZQUFVHV-AFAWMVLBSA-N. The full InChI is InChI=1S/C49H75N3O7/c1-32(2)41-35(53)27-49(38(54)31-52(30-33-11-10-20-50-29-33)22-21-51-23-25-58-26-24-51)19-18-47(8)34(42(41)49)12-13-37-46(7)16-15-39(59-40(55)28-44(3,4)43(56)57)45(5,6)36(46)14-17-48(37,47)9/h10-11,20,29,32,34,36-39,54H,12-19,21-28,30-31H2,1-9H3,(H,56,57)/t34-,36-,37-,38+,39+,46+,47-,48-,49+/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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?
4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 has a molecular weight of 818.15 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[2-morpholin-4-ylethyl(pyridin-3-ylmethyl)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 is sourced from PubChem (CID 118494774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).