[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate

C21H27N3O9 — CID 166626741

IUPAC[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate
SMILESC#C[C@]1(O[N+](=O)[O-])CC[C@H]2[C@@H]3CC=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(CO[N+](=O)[O-])[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27N3O9/c1-3-21(33-24(29)30)11-8-17-16-5-4-14-12-15(32-23(27)28)6-10-20(14,13-31-22(25)26)18(16)7-9-19(17,21)2/h1,4,15-18H,5-13H2,2H3/t15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyOSUPKPPFCXJYBI-YGIASRBBSA-N
MW465.46 g/mol
LogP3.29
Rot. Bonds7

About [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate

[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate (PubChem CID 166626741) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate.

Molecular Properties

Compound Name[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate
PubChem CID166626741
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate
SMILESC#C[C@]1(O[N+](=O)[O-])CC[C@H]2[C@@H]3CC=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(CO[N+](=O)[O-])[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27N3O9/c1-3-21(33-24(29)30)11-8-17-16-5-4-14-12-15(32-23(27)28)6-10-20(14,13-31-22(25)26)18(16)7-9-19(17,21)2/h1,4,15-18H,5-13H2,2H3/t15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyOSUPKPPFCXJYBI-YGIASRBBSA-N
XLogP3.29
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 13051293
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] nitrate
CID 88673718
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 70605914
[(3R,10R,13S,17S)-17-(3-hydroxy-2,4,4-trimethyl-1,3-oxazolidin-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrate
CID 58747657
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
[(3S,8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-17-hydroxy-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240051
[(8S,9S,10S,13R,14S,17R)-10-(carbamoyloxymethyl)-13-methyl-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] acetate
CID 102061165
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate?
The IUPAC name of [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate (CID 166626741) is [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate.
What is the SMILES notation for [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate?
The canonical SMILES for [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate is C#C[C@]1(O[N+](=O)[O-])CC[C@H]2[C@@H]3CC=C4C[C@@H](O[N+](=O)[O-])CC[C@]4(CO[N+](=O)[O-])[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate?
The InChIKey is OSUPKPPFCXJYBI-YGIASRBBSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-3-21(33-24(29)30)11-8-17-16-5-4-14-12-15(32-23(27)28)6-10-20(14,13-31-22(25)26)18(16)7-9-19(17,21)2/h1,4,15-18H,5-13H2,2H3/t15-,16-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate?
[(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate has a molecular weight of 465.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-3,17-dinitrooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl nitrate is sourced from PubChem (CID 166626741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).