1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H29N3O11 — CID 87486313

About 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87486313) has the molecular formula C21H29N3O11 and a molecular weight of 499.47 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 87486313
• Molecular Formula: C21H29N3O11
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C18H24O2.C3H5N3O9/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;3H,1-2H2/t14-,15-,16+,17+,18+;/m1./s1
• InChIKey: DSRKVEAAYLZIOP-CMZLOHJFSA-N
• XLogP: 2.59
• TPSA: 197.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 87486313) is 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is DSRKVEAAYLZIOP-CMZLOHJFSA-N. The full InChI is InChI=1S/C18H24O2.C3H5N3O9/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;3H,1-2H2/t14-,15-,16+,17+,18+;/m1./s1.

What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 499.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87486313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).