[(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

C23H29NO5 — CID 20845733

IUPAC[(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
SMILESCO/N=C1\CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-18-19-9-10-21(24-27-4)23(19,3)12-20(22(17)18)29-14(2)26/h6,8,11,18-20,22H,5,7,9-10,12H2,1-4H3/b24-21+/t18-,19-,20-,22+,23-/m0/s1
InChIKeyRJPIVLZBFJWGOP-OZYHZELQSA-N
MW399.49 g/mol
LogP4.01
Rot. Bonds3

About [(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

[(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 (PubChem CID 20845733) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20845733
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(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
SMILESCO/N=C1\CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-18-19-9-10-21(24-27-4)23(19,3)12-20(22(17)18)29-14(2)26/h6,8,11,18-20,22H,5,7,9-10,12H2,1-4H3/b24-21+/t18-,19-,20-,22+,23-/m0/s1
InChIKeyRJPIVLZBFJWGOP-OZYHZELQSA-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 [(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 with MolForge

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Related Compounds

[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 56642965
(8S,9S,11S,13S,14S,17Z)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11-diol
CID 101281744
[(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
(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4601923
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
[(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
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
[(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,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
[(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
(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3829277
[(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20845845

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO/N=C1\CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@@H](OC(C)=O)C[C@]12C.
What is the InChIKey of [(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?
The InChIKey is RJPIVLZBFJWGOP-OZYHZELQSA-N. The full InChI is InChI=1S/C23H29NO5/c1-13(25)28-16-6-8-17-15(11-16)5-7-18-19-9-10-21(24-27-4)23(19,3)12-20(22(17)18)29-14(2)26/h6,8,11,18-20,22H,5,7,9-10,12H2,1-4H3/b24-21+/t18-,19-,20-,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 20845733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).