[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate

C34H46FN4O13P — CID 144939514

About [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate (PubChem CID 144939514) has the molecular formula C34H46FN4O13P and a molecular weight of 768.73 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate
• PubChem CID: 144939514
• Molecular Formula: C34H46FN4O13P
• Molecular Weight: 768.73 g/mol
• Exact Mass: 768.28
• IUPAC Name: [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)NCCN
• InChI: InChI=1S/C34H46FN4O13P/c1-18-12-22-21-5-4-19-13-20(40)6-8-31(19,2)33(21,35)25(41)15-32(22,3)34(18,46)26(42)17-50-53(47,48)52-23-14-28(39-11-7-27(43)38-29(39)44)51-24(23)16-49-30(45)37-10-9-36/h6-8,11,13,18,21-25,28,41,46H,4-5,9-10,12,14-17,36H2,1-3H3,(H,37,45)(H,47,48)(H,38,43,44)/t18-,21+,22+,23?,24-,25+,28-,31+,32+,33+,34+/m1/s1
• InChIKey: PFGDXVJIGBZMPK-XHKKAEQTSA-N
• XLogP: 0.93
• TPSA: 258.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.73
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate?

The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate (CID 144939514) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate.

What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate?

The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)NCCN.

What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate?

The InChIKey is PFGDXVJIGBZMPK-XHKKAEQTSA-N. The full InChI is InChI=1S/C34H46FN4O13P/c1-18-12-22-21-5-4-19-13-20(40)6-8-31(19,2)33(21,35)25(41)15-32(22,3)34(18,46)26(42)17-50-53(47,48)52-23-14-28(39-11-7-27(43)38-29(39)44)51-24(23)16-49-30(45)37-10-9-36/h6-8,11,13,18,21-25,28,41,46H,4-5,9-10,12,14-17,36H2,1-3H3,(H,37,45)(H,47,48)(H,38,43,44)/t18-,21+,22+,23?,24-,25+,28-,31+,32+,33+,34+/m1/s1.

What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate?

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate has a molecular weight of 768.73 g/mol, XLogP of 0.93, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,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-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 144939514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).