N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate

C38H50FN2O8P — CID 56842499

About N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate

N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate (PubChem CID 56842499) has the molecular formula C38H50FN2O8P and a molecular weight of 712.80 g/mol. Its IUPAC name is N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 56842499
• Molecular Formula: C38H50FN2O8P
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33
• IUPAC Name: N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate
• SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O.c1ccc(CNCCNCc2ccccc2)cc1
• InChI: InChI=1S/C22H30FO8P.C16H20N2/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);1-10,17-18H,11-14H2/t12-,15-,16-,17-,19-,20-,21?,22-;/m0./s1
• InChIKey: RPWDHCRSSQJFQD-VYHYIVANSA-N
• XLogP: 4.58
• TPSA: 165.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate (CID 56842499) is N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O.c1ccc(CNCCNCc2ccccc2)cc1.

What is the InChIKey of N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is RPWDHCRSSQJFQD-VYHYIVANSA-N. The full InChI is InChI=1S/C22H30FO8P.C16H20N2/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);1-10,17-18H,11-14H2/t12-,15-,16-,17-,19-,20-,21?,22-;/m0./s1.

What are the key properties of N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate?

N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 712.80 g/mol, XLogP of 4.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,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]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 56842499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).