[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)

C40H58F6N2O11 — CID 44566931

About [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)

[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44566931) has the molecular formula C40H58F6N2O11 and a molecular weight of 856.89 g/mol. Its IUPAC name is [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44566931
• Molecular Formula: C40H58F6N2O11
• Molecular Weight: 856.89 g/mol
• Exact Mass: 856.39
• IUPAC Name: [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H56N2O7.2C2HF3O2/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(45-29(41)18-38)26(44-28(40)17-37)16-35(27,8)30(23)31(42)33(36(24,25)9)43-22(5)39;2*3-2(4,5)1(6)7/h14,19,21,24,26-27,31-33,42H,3,10-13,15-18,37-38H2,1-2,4-9H3;2*(H,6,7)/t21-,24-,26-,27+,31-,32+,33+,35+,36-;;/m1../s1
• InChIKey: JRTWQJGZOXKTLN-JFJLFPGCSA-N
• XLogP: 6.02
• TPSA: 225.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.89
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid) (CID 44566931) is [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid) is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JRTWQJGZOXKTLN-JFJLFPGCSA-N. The full InChI is InChI=1S/C36H56N2O7.2C2HF3O2/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(45-29(41)18-38)26(44-28(40)17-37)16-35(27,8)30(23)31(42)33(36(24,25)9)43-22(5)39;2*3-2(4,5)1(6)7/h14,19,21,24,26-27,31-33,42H,3,10-13,15-18,37-38H2,1-2,4-9H3;2*(H,6,7)/t21-,24-,26-,27+,31-,32+,33+,35+,36-;;/m1../s1.

What are the key properties of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)?

[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 856.89 g/mol, XLogP of 6.02, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44566931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).