3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate

C29H38FN3O16 — CID 59483658

IUPAC3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCCOC(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H38FN3O16/c1-26-7-5-17(34)11-16(26)3-4-19-20-12-21(35)29(40,27(20,2)13-22(36)28(19,26)30)23(37)15-47-24(38)31-8-10-46-25(39)45-9-6-18(49-33(43)44)14-48-32(41)42/h5,7,11,18-22,35-36,40H,3-4,6,8-10,12-15H2,1-2H3,(H,31,38)/t18?,19-,20-,21+,22-,26-,27-,28-,29-/m0/s1
InChIKeyVUWLHTPIXLMGSI-FINRGKALSA-N
MW703.63 g/mol
LogP0.68
Rot. Bonds14

About 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate

3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate (PubChem CID 59483658) has the molecular formula C29H38FN3O16 and a molecular weight of 703.63 g/mol. Its IUPAC name is 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate.

Molecular Properties

Compound Name3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate
PubChem CID59483658
Molecular FormulaC29H38FN3O16
Molecular Weight703.63 g/mol
Exact Mass703.22
IUPAC Name3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCCOC(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H38FN3O16/c1-26-7-5-17(34)11-16(26)3-4-19-20-12-21(35)29(40,27(20,2)13-22(36)28(19,26)30)23(37)15-47-24(38)31-8-10-46-25(39)45-9-6-18(49-33(43)44)14-48-32(41)42/h5,7,11,18-22,35-36,40H,3-4,6,8-10,12-15H2,1-2H3,(H,31,38)/t18?,19-,20-,21+,22-,26-,27-,28-,29-/m0/s1
InChIKeyVUWLHTPIXLMGSI-FINRGKALSA-N
XLogP0.68
TPSA273.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.63
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate with MolForge

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Related Compounds

bis([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] N-[2-(3,4-dinitrooxybutylamino)-2-oxoethyl]carbamate);[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] N-[2-(5,6-dinitrooxyhexylamino)-2-oxoethyl]carbamate;[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] N-[2-(6-nitrooxyhexylamino)-2-oxoethyl]carbamate;[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] N-[2-(3-nitrooxypropylamino)-2-oxoethyl]carbamate
CID 162263703
2-[[2-[(9R,10S,11S,13S,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]carbonylamino]ethyl 4-(nitrooxymethyl)benzoate
CID 25151184
[2-[(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] 2-aminopropanoate
CID 71171466
6-[[2-(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]carbonylamino]hexyl (4-nitrophenyl) carbonate
CID 20736483
2-[[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]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid
CID 59483688
[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-[(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
[2-[(8S,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] 4-(acetamidomethyl)cyclohexane-1-carboxylate
CID 22796311
[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] pentanoate
CID 71586939
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
sodium 4-[2-[(8S,9R,10S,13S,14S,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]-4-oxobutanoic acid
CID 164511616
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate?
The IUPAC name of 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate (CID 59483658) is 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate.
What is the SMILES notation for 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate?
The canonical SMILES for 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCCOC(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate?
The InChIKey is VUWLHTPIXLMGSI-FINRGKALSA-N. The full InChI is InChI=1S/C29H38FN3O16/c1-26-7-5-17(34)11-16(26)3-4-19-20-12-21(35)29(40,27(20,2)13-22(36)28(19,26)30)23(37)15-47-24(38)31-8-10-46-25(39)45-9-6-18(49-33(43)44)14-48-32(41)42/h5,7,11,18-22,35-36,40H,3-4,6,8-10,12-15H2,1-2H3,(H,31,38)/t18?,19-,20-,21+,22-,26-,27-,28-,29-/m0/s1.
What are the key properties of 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate?
3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate has a molecular weight of 703.63 g/mol, XLogP of 0.68, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrooxybutyl 2-[[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]carbonylamino]ethyl carbonate is sourced from PubChem (CID 59483658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).