[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene

C118H157BrCl3N3O23P2 — CID 172938829

About [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene

[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene (PubChem CID 172938829) has the molecular formula C118H157BrCl3N3O23P2 and a molecular weight of 2233.76 g/mol. Its IUPAC name is [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene.

Molecular Properties

• Compound Name: [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene
• PubChem CID: 172938829
• Molecular Formula: C118H157BrCl3N3O23P2
• Molecular Weight: 2233.76 g/mol
• Exact Mass: 2229.89
• IUPAC Name: [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene
• SMILES: C=C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(/C=C/P(C)(C)=O)c2)C=C1C[C@H]3Cl.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(Br)c2)C=C1C[C@H]3Cl.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(CCP(C)(C)=O)c2)C=C1C[C@H]3Cl
• InChI: InChI=1S/C40H55ClNO8P.C40H53ClNO8P.C36H45BrClNO7.C2H4/c2*1-8-34(45)48-24-33(44)40(50-35(46)9-2)25(3)19-30-36-31(41)22-28-21-29(13-16-38(28,4)37(36)32(43)23-39(30,40)5)42-49-17-14-26-11-10-12-27(20-26)15-18-51(6,7)47;1-6-30(42)44-20-29(41)36(46-31(43)7-2)21(3)15-26-32-27(38)18-23-17-25(39-45-14-12-22-9-8-10-24(37)16-22)11-13-34(23,4)33(32)28(40)19-35(26,36)5;1-2/h10-13,16,20-21,25,30-32,36-37,43H,8-9,14-15,17-19,22-24H2,1-7H3;10-13,15-16,18,20-21,25,30-32,36-37,43H,8-9,14,17,19,22-24H2,1-7H3;8-11,13,16-17,21,26-28,32-33,40H,6-7,12,14-15,18-20H2,1-5H3;1-2H2/b42-29+;18-15+,42-29+;39-25+;/t2*25-,30+,31-,32+,36-,37+,38+,39+,40+;21-,26+,27-,28+,32-,33+,34+,35+,36+;/m111./s1
• InChIKey: YPKWJOWOQQUQRS-ROGPRCGGSA-N
• XLogP: 22.29
• TPSA: 368.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.76
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene?

The IUPAC name of [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene (CID 172938829) is [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene.

What is the SMILES notation for [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene?

The canonical SMILES for [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene is C=C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(/C=C/P(C)(C)=O)c2)C=C1C[C@H]3Cl.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(Br)c2)C=C1C[C@H]3Cl.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C/C(=N\OCCc2cccc(CCP(C)(C)=O)c2)C=C1C[C@H]3Cl.

What is the InChIKey of [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene?

The InChIKey is YPKWJOWOQQUQRS-ROGPRCGGSA-N. The full InChI is InChI=1S/C40H55ClNO8P.C40H53ClNO8P.C36H45BrClNO7.C2H4/c2*1-8-34(45)48-24-33(44)40(50-35(46)9-2)25(3)19-30-36-31(41)22-28-21-29(13-16-38(28,4)37(36)32(43)23-39(30,40)5)42-49-17-14-26-11-10-12-27(20-26)15-18-51(6,7)47;1-6-30(42)44-20-29(41)36(46-31(43)7-2)21(3)15-26-32-27(38)18-23-17-25(39-45-14-12-22-9-8-10-24(37)16-22)11-13-34(23,4)33(32)28(40)19-35(26,36)5;1-2/h10-13,16,20-21,25,30-32,36-37,43H,8-9,14-15,17-19,22-24H2,1-7H3;10-13,15-16,18,20-21,25,30-32,36-37,43H,8-9,14,17,19,22-24H2,1-7H3;8-11,13,16-17,21,26-28,32-33,40H,6-7,12,14-15,18-20H2,1-5H3;1-2H2/b42-29+;18-15+,42-29+;39-25+;/t2*25-,30+,31-,32+,36-,37+,38+,39+,40+;21-,26+,27-,28+,32-,33+,34+,35+,36+;/m111./s1.

What are the key properties of [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene?

[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene has a molecular weight of 2233.76 g/mol, XLogP of 22.29, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene is sourced from PubChem (CID 172938829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).