4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C47H69FN6O6 — CID 138456735

IUPAC4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@]5(N)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)c2nnc(-c3ccc(F)cn3)n2CCN(C)C)CC1=O
InChIInChI=1S/C47H69FN6O6/c1-27(2)35-31(55)24-46(37(57)39-52-51-38(54(39)23-22-53(10)11)30-14-12-28(48)26-50-30)20-18-43(7)29(36(35)46)13-15-32-44(43,8)19-21-47(49)42(5,6)33(16-17-45(32,47)9)60-34(56)25-41(3,4)40(58)59/h12,14,26-27,29,32-33,37,57H,13,15-25,49H2,1-11H3,(H,58,59)/t29-,32?,33+,37?,43-,44-,45-,46-,47-/m1/s1
InChIKeyTXKLCHHUJGYOTP-IIGWBVSRSA-N
MW833.10 g/mol
LogP7.55
Rot. Bonds11

About 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456735) has the molecular formula C47H69FN6O6 and a molecular weight of 833.10 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID138456735
Molecular FormulaC47H69FN6O6
Molecular Weight833.10 g/mol
Exact Mass832.53
IUPAC Name4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@]5(N)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)c2nnc(-c3ccc(F)cn3)n2CCN(C)C)CC1=O
InChIInChI=1S/C47H69FN6O6/c1-27(2)35-31(55)24-46(37(57)39-52-51-38(54(39)23-22-53(10)11)30-14-12-28(48)26-50-30)20-18-43(7)29(36(35)46)13-15-32-44(43,8)19-21-47(49)42(5,6)33(16-17-45(32,47)9)60-34(56)25-41(3,4)40(58)59/h12,14,26-27,29,32-33,37,57H,13,15-25,49H2,1-11H3,(H,58,59)/t29-,32?,33+,37?,43-,44-,45-,46-,47-/m1/s1
InChIKeyTXKLCHHUJGYOTP-IIGWBVSRSA-N
XLogP7.55
TPSA173.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.10
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[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,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456735) is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@]5(N)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)c2nnc(-c3ccc(F)cn3)n2CCN(C)C)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is TXKLCHHUJGYOTP-IIGWBVSRSA-N. The full InChI is InChI=1S/C47H69FN6O6/c1-27(2)35-31(55)24-46(37(57)39-52-51-38(54(39)23-22-53(10)11)30-14-12-28(48)26-50-30)20-18-43(7)29(36(35)46)13-15-32-44(43,8)19-21-47(49)42(5,6)33(16-17-45(32,47)9)60-34(56)25-41(3,4)40(58)59/h12,14,26-27,29,32-33,37,57H,13,15-25,49H2,1-11H3,(H,58,59)/t29-,32?,33+,37?,43-,44-,45-,46-,47-/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 833.10 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,13aS)-7a-amino-3a-[[4-[2-(dimethylamino)ethyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).