[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate

C33H39FN2O13 — CID 90886925

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate
SMILESC[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(N)COC(=O)OCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H39FN2O13/c1-30-9-8-21(37)11-20(30)6-7-22-23-12-25(38)33(43,31(23,2)13-26(39)32(22,30)34)27(40)17-46-28(41)24(35)16-48-29(42)47-14-18-4-3-5-19(10-18)15-49-36(44)45/h3-6,8-10,22-26,38-39,43H,7,11-17,35H2,1-2H3/t22-,23-,24?,25+,26-,30-,31-,32-,33-/m0/s1
InChIKeyUQKVUGHLLCSCNC-MVVXMLAUSA-N
MW690.67 g/mol
LogP1.56
Rot. Bonds11

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate (PubChem CID 90886925) has the molecular formula C33H39FN2O13 and a molecular weight of 690.67 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate
PubChem CID90886925
Molecular FormulaC33H39FN2O13
Molecular Weight690.67 g/mol
Exact Mass690.24
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate
SMILESC[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(N)COC(=O)OCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H39FN2O13/c1-30-9-8-21(37)11-20(30)6-7-22-23-12-25(38)33(43,31(23,2)13-26(39)32(22,30)34)27(40)17-46-28(41)24(35)16-48-29(42)47-14-18-4-3-5-19(10-18)15-49-36(44)45/h3-6,8-10,22-26,38-39,43H,7,11-17,35H2,1-2H3/t22-,23-,24?,25+,26-,30-,31-,32-,33-/m0/s1
InChIKeyUQKVUGHLLCSCNC-MVVXMLAUSA-N
XLogP1.56
TPSA235.05 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.67
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate with MolForge

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Related Compounds

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate
CID 90986383
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(3-nitrooxypropyl)benzoyl]amino]acetate
CID 90762246
[2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl] 4-(3-nitrooxypropyl)benzoate
CID 59483640
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91024624
[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 123927282
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
CID 59483685
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 91319581
4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 91001001
[2-[(9R,11S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 91485365
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate
CID 91375378
4-nitrooxybutyl (2S)-2-amino-3-[4-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
CID 91604641

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate?
The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate (CID 90886925) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate.
What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate?
The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate is C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)C(N)COC(=O)OCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate?
The InChIKey is UQKVUGHLLCSCNC-MVVXMLAUSA-N. The full InChI is InChI=1S/C33H39FN2O13/c1-30-9-8-21(37)11-20(30)6-7-22-23-12-25(38)33(43,31(23,2)13-26(39)32(22,30)34)27(40)17-46-28(41)24(35)16-48-29(42)47-14-18-4-3-5-19(10-18)15-49-36(44)45/h3-6,8-10,22-26,38-39,43H,7,11-17,35H2,1-2H3/t22-,23-,24?,25+,26-,30-,31-,32-,33-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate?
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate has a molecular weight of 690.67 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-amino-3-[[3-(nitrooxymethyl)phenyl]methoxycarbonyloxy]propanoate is sourced from PubChem (CID 90886925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).