[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C26H35ClNO6P — CID 142968181

About [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 142968181) has the molecular formula C26H35ClNO6P and a molecular weight of 523.99 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• PubChem CID: 142968181
• Molecular Formula: C26H35ClNO6P
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.19
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• SMILES: CCC(=O)OCC(=O)[C@@]1(ON=CP)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C26H35ClNO6P/c1-5-22(32)33-13-21(31)26(34-28-14-35)15(2)10-19-18-7-6-16-11-17(29)8-9-23(16,3)25(18,27)20(30)12-24(19,26)4/h8-9,11,14-15,18-20,30H,5-7,10,12-13,35H2,1-4H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1
• InChIKey: NPNZOIHSHCPLKQ-SOMXGXJRSA-N
• XLogP: 3.97
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 142968181) is [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(ON=CP)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The InChIKey is NPNZOIHSHCPLKQ-SOMXGXJRSA-N. The full InChI is InChI=1S/C26H35ClNO6P/c1-5-22(32)33-13-21(31)26(34-28-14-35)15(2)10-19-18-7-6-16-11-17(29)8-9-23(16,3)25(18,27)20(30)12-24(19,26)4/h8-9,11,14-15,18-20,30H,5-7,10,12-13,35H2,1-4H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 523.99 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(phosphanylmethylideneamino)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 142968181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).