3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C51H88N3O4PS2 — CID 165050962

About 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 165050962) has the molecular formula C51H88N3O4PS2 and a molecular weight of 904.40 g/mol. Its IUPAC name is 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 165050962
• Molecular Formula: C51H88N3O4PS2
• Molecular Weight: 904.40 g/mol
• Exact Mass: 903.60
• IUPAC Name: 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: [3H]C[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCCCCCC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C51H88N3O4PS2/c1-36(2)17-15-18-39(7)46-23-24-47-45-22-21-41-34-44(25-28-50(41,9)48(45)26-29-51(46,47)10)61-60-32-27-42(55)19-13-11-12-14-20-49(56)53-35-43(33-40(53)8)58-59(57-31-16-30-52)54(37(3)4)38(5)6/h21,36-40,43-48H,11-20,22-29,31-35H2,1-10H3/t39-,40-,43-,44+,45?,46-,47?,48?,50+,51-,59?/m1/s1/i8T
• InChIKey: NMQOQDZGXVUULO-YRGGXRLXSA-N
• XLogP: 14.36
• TPSA: 82.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.40
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 165050962) is 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [3H]C[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCCCCCC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is NMQOQDZGXVUULO-YRGGXRLXSA-N. The full InChI is InChI=1S/C51H88N3O4PS2/c1-36(2)17-15-18-39(7)46-23-24-47-45-22-21-41-34-44(25-28-50(41,9)48(45)26-29-51(46,47)10)61-60-32-27-42(55)19-13-11-12-14-20-49(56)53-35-43(33-40(53)8)58-59(57-31-16-30-52)54(37(3)4)38(5)6/h21,36-40,43-48H,11-20,22-29,31-35H2,1-10H3/t39-,40-,43-,44+,45?,46-,47?,48?,50+,51-,59?/m1/s1/i8T.

What are the key properties of 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 904.40 g/mol, XLogP of 14.36, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 165050962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).