4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

C47H68N6O6 — CID 138456185

IUPAC4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(C(O)c3nnc(-c4ccc(C#N)cn4)n3CCNC)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C47H68N6O6/c1-11-31(59-36(55)25-43(5,6)42(57)58)17-18-44(7)29(4)16-19-46(9)35(44)15-13-32-38-37(28(2)3)34(54)24-47(38,21-20-45(32,46)8)39(56)41-52-51-40(53(41)23-22-49-10)33-14-12-30(26-48)27-50-33/h12,14,27-29,31-32,35,39,49,56H,11,13,15-25H2,1-10H3,(H,57,58)/t29-,31-,32-,35-,39?,44+,45-,46-,47-/m1/s1
InChIKeyATJGDEFPNJXBKV-JLMUJMBBSA-N
MW813.10 g/mol
LogP8.25
Rot. Bonds15

About 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456185) has the molecular formula C47H68N6O6 and a molecular weight of 813.10 g/mol. Its IUPAC name is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
PubChem CID138456185
Molecular FormulaC47H68N6O6
Molecular Weight813.10 g/mol
Exact Mass812.52
IUPAC Name4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(C(O)c3nnc(-c4ccc(C#N)cn4)n3CCNC)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C47H68N6O6/c1-11-31(59-36(55)25-43(5,6)42(57)58)17-18-44(7)29(4)16-19-46(9)35(44)15-13-32-38-37(28(2)3)34(54)24-47(38,21-20-45(32,46)8)39(56)41-52-51-40(53(41)23-22-49-10)33-14-12-30(26-48)27-50-33/h12,14,27-29,31-32,35,39,49,56H,11,13,15-25H2,1-10H3,(H,57,58)/t29-,31-,32-,35-,39?,44+,45-,46-,47-/m1/s1
InChIKeyATJGDEFPNJXBKV-JLMUJMBBSA-N
XLogP8.25
TPSA180.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.10
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (CID 138456185) is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(C(O)c3nnc(-c4ccc(C#N)cn4)n3CCNC)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ATJGDEFPNJXBKV-JLMUJMBBSA-N. The full InChI is InChI=1S/C47H68N6O6/c1-11-31(59-36(55)25-43(5,6)42(57)58)17-18-44(7)29(4)16-19-46(9)35(44)15-13-32-38-37(28(2)3)34(54)24-47(38,21-20-45(32,46)8)39(56)41-52-51-40(53(41)23-22-49-10)33-14-12-30(26-48)27-50-33/h12,14,27-29,31-32,35,39,49,56H,11,13,15-25H2,1-10H3,(H,57,58)/t29-,31-,32-,35-,39?,44+,45-,46-,47-/m1/s1.
What are the key properties of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 813.10 g/mol, XLogP of 8.25, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).