[(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

C25H40N2O5 — CID 58747657

IUPAC[(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
SMILESCC1(C)COC(C)([C@H]2CCC3C4CC=C5C[C@H](O[N+](=O)[O-])CC[C@]5(C)C4CC[C@@]32C)N1O
InChIInChI=1S/C25H40N2O5/c1-22(2)15-31-25(5,26(22)28)21-9-8-19-18-7-6-16-14-17(32-27(29)30)10-12-23(16,3)20(18)11-13-24(19,21)4/h6,17-21,28H,7-15H2,1-5H3/t17-,18?,19?,20?,21+,23+,24+,25?/m1/s1
InChIKeyKUAVGQJFCALFHO-LGJRHIBQSA-N
MW448.60 g/mol
LogP5.36
Rot. Bonds3

About [(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

[(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 (PubChem CID 58747657) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58747657
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name[(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
SMILESCC1(C)COC(C)([C@H]2CCC3C4CC=C5C[C@H](O[N+](=O)[O-])CC[C@]5(C)C4CC[C@@]32C)N1O
InChIInChI=1S/C25H40N2O5/c1-22(2)15-31-25(5,26(22)28)21-9-8-19-18-7-6-16-14-17(32-27(29)30)10-12-23(16,3)20(18)11-13-24(19,21)4/h6,17-21,28H,7-15H2,1-5H3/t17-,18?,19?,20?,21+,23+,24+,25?/m1/s1
InChIKeyKUAVGQJFCALFHO-LGJRHIBQSA-N
XLogP5.36
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(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 with MolForge

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Related Compounds

[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163108243
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[(3S,8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-2-methyl-5,5-diphenyloxolan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899874
[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897907
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)COC(C)([C@H]2CCC3C4CC=C5C[C@H](O[N+](=O)[O-])CC[C@]5(C)C4CC[C@@]32C)N1O.
What is the InChIKey of [(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?
The InChIKey is KUAVGQJFCALFHO-LGJRHIBQSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-22(2)15-31-25(5,26(22)28)21-9-8-19-18-7-6-16-14-17(32-27(29)30)10-12-23(16,3)20(18)11-13-24(19,21)4/h6,17-21,28H,7-15H2,1-5H3/t17-,18?,19?,20?,21+,23+,24+,25?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.60 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).