[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H32N3O7P — CID 88878182

IUPAC[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CCC2[C@@H]3CCc4cc(OCOP(C)(=O)ON=[N+]=[N-])c(C(C)=O)cc4C3CC[C@@]21C
InChIInChI=1S/C24H32N3O7P/c1-14(28)19-12-20-16(11-22(19)31-13-32-35(4,30)34-27-26-25)5-6-18-17(20)9-10-24(3)21(18)7-8-23(24)33-15(2)29/h11-12,17-18,21,23H,5-10,13H2,1-4H3/t17?,18-,21?,23+,24+,35?/m1/s1
InChIKeyJEZOIYQUAONAFA-OFFSRVBNSA-N
MW505.51 g/mol
LogP6.09
Rot. Bonds8

About [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88878182) has the molecular formula C24H32N3O7P and a molecular weight of 505.51 g/mol. Its IUPAC name is [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88878182
Molecular FormulaC24H32N3O7P
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Name[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CCC2[C@@H]3CCc4cc(OCOP(C)(=O)ON=[N+]=[N-])c(C(C)=O)cc4C3CC[C@@]21C
InChIInChI=1S/C24H32N3O7P/c1-14(28)19-12-20-16(11-22(19)31-13-32-35(4,30)34-27-26-25)5-6-18-17(20)9-10-24(3)21(18)7-8-23(24)33-15(2)29/h11-12,17-18,21,23H,5-10,13H2,1-4H3/t17?,18-,21?,23+,24+,35?/m1/s1
InChIKeyJEZOIYQUAONAFA-OFFSRVBNSA-N
XLogP6.09
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
(E)-4-[(3S,3aS,9aR)-7-[(E)-2-[[azidooxy(methyl)phosphoryl]oxymethoxy]ethenyl]-3a-methyl-3-prop-1-en-2-yloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]but-3-en-2-one
CID 88878135
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 22852739
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 101436248

Frequently Asked Questions

What is the IUPAC name of [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 88878182) is [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CCC2[C@@H]3CCc4cc(OCOP(C)(=O)ON=[N+]=[N-])c(C(C)=O)cc4C3CC[C@@]21C.
What is the InChIKey of [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JEZOIYQUAONAFA-OFFSRVBNSA-N. The full InChI is InChI=1S/C24H32N3O7P/c1-14(28)19-12-20-16(11-22(19)31-13-32-35(4,30)34-27-26-25)5-6-18-17(20)9-10-24(3)21(18)7-8-23(24)33-15(2)29/h11-12,17-18,21,23H,5-10,13H2,1-4H3/t17?,18-,21?,23+,24+,35?/m1/s1.
What are the key properties of [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 505.51 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88878182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).