acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid

C60H88ClF3N6O17S — CID 159646313

About acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid

acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid (PubChem CID 159646313) has the molecular formula C60H88ClF3N6O17S and a molecular weight of 1289.90 g/mol. Its IUPAC name is acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 159646313
• Molecular Formula: C60H88ClF3N6O17S
• Molecular Weight: 1289.90 g/mol
• Exact Mass: 1288.56
• IUPAC Name: acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid
• SMILES: CC(N)=O.C[C@@H](CSCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H51N5O8S.C23H31ClO6.C2HF3O2.C2H5NO/c1-18(29(44)38-23(28(34)43)5-4-12-37-30(35)36)16-47-17-26(42)46-15-25(41)33(45)11-9-22-21-7-6-19-13-20(39)8-10-31(19,2)27(21)24(40)14-32(22,33)3;1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21;3-2(4,5)1(6)7;1-2(3)4/h13,18,21-24,27,40,45H,4-12,14-17H2,1-3H3,(H2,34,43)(H,38,44)(H4,35,36,37);9,15-17,20,26,29H,3-8,10-12H2,1-2H3;(H,6,7);1H3,(H2,3,4)/t18-,21-,22-,23+,24-,27+,31-,32-,33-;15-,16-,17-,20+,21-,22-,23-;;/m00../s1
• InChIKey: APKMHLHFDIKAGE-QWGOIVHLSA-N
• XLogP: 3.42
• TPSA: 418.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.90
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid (CID 159646313) is acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid is CC(N)=O.C[C@@H](CSCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCl.O=C(O)C(F)(F)F.

What is the InChIKey of acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is APKMHLHFDIKAGE-QWGOIVHLSA-N. The full InChI is InChI=1S/C33H51N5O8S.C23H31ClO6.C2HF3O2.C2H5NO/c1-18(29(44)38-23(28(34)43)5-4-12-37-30(35)36)16-47-17-26(42)46-15-25(41)33(45)11-9-22-21-7-6-19-13-20(39)8-10-31(19,2)27(21)24(40)14-32(22,33)3;1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21;3-2(4,5)1(6)7;1-2(3)4/h13,18,21-24,27,40,45H,4-12,14-17H2,1-3H3,(H2,34,43)(H,38,44)(H4,35,36,37);9,15-17,20,26,29H,3-8,10-12H2,1-2H3;(H,6,7);1H3,(H2,3,4)/t18-,21-,22-,23+,24-,27+,31-,32-,33-;15-,16-,17-,20+,21-,22-,23-;;/m00../s1.

What are the key properties of acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid?

acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1289.90 g/mol, XLogP of 3.42, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159646313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).