[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

C23H29NO5 — CID 101281747

IUPAC[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-19-18(17)9-10-23(3)20(19)12-21(29-14(2)26)22(23)24-27-4/h6,8,11,18-21H,5,7,9-10,12H2,1-4H3/b24-22-/t18-,19-,20+,21+,23+/m1/s1
InChIKeyWWJMTJRNMBJEFE-VGFWJMQZSA-N
MW399.49 g/mol
LogP4.01
Rot. Bonds3

About [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 101281747) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID101281747
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-19-18(17)9-10-23(3)20(19)12-21(29-14(2)26)22(23)24-27-4/h6,8,11,18-21H,5,7,9-10,12H2,1-4H3/b24-22-/t18-,19-,20+,21+,23+/m1/s1
InChIKeyWWJMTJRNMBJEFE-VGFWJMQZSA-N
XLogP4.01
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54610799
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
[(8S,9S,11S,13S,14S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 20845733
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (CID 101281747) is [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is CO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is WWJMTJRNMBJEFE-VGFWJMQZSA-N. The full InChI is InChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-19-18(17)9-10-23(3)20(19)12-21(29-14(2)26)22(23)24-27-4/h6,8,11,18-21H,5,7,9-10,12H2,1-4H3/b24-22-/t18-,19-,20+,21+,23+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 399.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 101281747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).