2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate

C52H67FN2O14 — CID 90386410

About 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate

2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate (PubChem CID 90386410) has the molecular formula C52H67FN2O14 and a molecular weight of 963.11 g/mol. Its IUPAC name is 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
• PubChem CID: 90386410
• Molecular Formula: C52H67FN2O14
• Molecular Weight: 963.11 g/mol
• Exact Mass: 962.46
• IUPAC Name: 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(CC(=O)NCC(=O)N(C)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C)C(=O)OCC=O
• InChI: InChI=1S/C52H67FN2O14/c1-28-19-36-35-10-8-30-21-32(58)12-15-47(30,3)51(35,53)39(60)24-49(36,5)52(28,67)37(45(65)68-18-17-56)22-41(62)54-25-42(63)55(6)26-43(64)69-27-40(61)50(66)16-13-34-33-9-7-29-20-31(57)11-14-46(29,2)44(33)38(59)23-48(34,50)4/h11-12,14-15,17,20-21,28,33-39,44,59-60,66-67H,7-10,13,16,18-19,22-27H2,1-6H3,(H,54,62)/t28-,33?,34?,35?,36?,37?,38?,39+,44?,46+,47+,48+,49+,50+,51+,52-/m1/s1
• InChIKey: NUONDZVCBKLMMO-RIZJGNFRSA-N
• XLogP: 2.78
• TPSA: 251.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.11
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate?

The IUPAC name of 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate (CID 90386410) is 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate.

What is the SMILES notation for 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate?

The canonical SMILES for 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate is C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(CC(=O)NCC(=O)N(C)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C)C(=O)OCC=O.

What is the InChIKey of 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate?

The InChIKey is NUONDZVCBKLMMO-RIZJGNFRSA-N. The full InChI is InChI=1S/C52H67FN2O14/c1-28-19-36-35-10-8-30-21-32(58)12-15-47(30,3)51(35,53)39(60)24-49(36,5)52(28,67)37(45(65)68-18-17-56)22-41(62)54-25-42(63)55(6)26-43(64)69-27-40(61)50(66)16-13-34-33-9-7-29-20-31(57)11-14-46(29,2)44(33)38(59)23-48(34,50)4/h11-12,14-15,17,20-21,28,33-39,44,59-60,66-67H,7-10,13,16,18-19,22-27H2,1-6H3,(H,54,62)/t28-,33?,34?,35?,36?,37?,38?,39+,44?,46+,47+,48+,49+,50+,51+,52-/m1/s1.

What are the key properties of 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate?

2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate has a molecular weight of 963.11 g/mol, XLogP of 2.78, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxoethyl 4-[[2-[[2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate is sourced from PubChem (CID 90386410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).