(E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium

C46H75F3N4O5P+ — CID 159137329

About (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium

(E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium (PubChem CID 159137329) has the molecular formula C46H75F3N4O5P+ and a molecular weight of 852.10 g/mol. Its IUPAC name is (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium.

Molecular Properties

• Compound Name: (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium
• PubChem CID: 159137329
• Molecular Formula: C46H75F3N4O5P+
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.54
• IUPAC Name: (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium
• SMILES: CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CO/[N+](C(=O)C(F)(F)F)=C1\CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C46H75F3N4O5P/c1-11-35-27-37(58-59(57-25-13-24-50)53(31(4)5)32(6)7)28-51(35)42(54)29-56-52(43(55)46(47,48)49)36-20-22-44(9)34(26-36)16-17-38-40-19-18-39(33(8)15-12-14-30(2)3)45(40,10)23-21-41(38)44/h16,30-33,35,37-41H,11-15,17-23,25-29H2,1-10H3/q+1/b52-36+/t33-,35-,37-,38+,39-,40+,41+,44+,45-,59?/m1/s1
• InChIKey: NNAZJUKPXUYMJO-DHCAEDNUSA-N
• XLogP: 11.17
• TPSA: 95.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium?

The IUPAC name of (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium (CID 159137329) is (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium.

What is the SMILES notation for (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium?

The canonical SMILES for (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium is CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CO/[N+](C(=O)C(F)(F)F)=C1\CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium?

The InChIKey is NNAZJUKPXUYMJO-DHCAEDNUSA-N. The full InChI is InChI=1S/C46H75F3N4O5P/c1-11-35-27-37(58-59(57-25-13-24-50)53(31(4)5)32(6)7)28-51(35)42(54)29-56-52(43(55)46(47,48)49)36-20-22-44(9)34(26-36)16-17-38-40-19-18-39(33(8)15-12-14-30(2)3)45(40,10)23-21-41(38)44/h16,30-33,35,37-41H,11-15,17-23,25-29H2,1-10H3/q+1/b52-36+/t33-,35-,37-,38+,39-,40+,41+,44+,45-,59?/m1/s1.

What are the key properties of (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium?

(E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium has a molecular weight of 852.10 g/mol, XLogP of 11.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium is sourced from PubChem (CID 159137329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).