[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H33NO5 — CID 155806746

IUPAC[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2/C(=N/O)CC3C(CCC4(C)C3CC[C@@H]4OC(C)=O)C2(C)CC1
InChIInChI=1S/C23H33NO5/c1-13(25)28-15-7-9-22(3)18-8-10-23(4)17(5-6-21(23)29-14(2)26)16(18)12-20(24-27)19(22)11-15/h11,15-18,21,27H,5-10,12H2,1-4H3/b24-20+/t15-,16?,17?,18?,21-,22?,23?/m0/s1
InChIKeyKHRDZKCXVITDEA-HGAXZQGNSA-N
MW403.52 g/mol
LogP4.25
Rot. Bonds2

About [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155806746) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID155806746
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2/C(=N/O)CC3C(CCC4(C)C3CC[C@@H]4OC(C)=O)C2(C)CC1
InChIInChI=1S/C23H33NO5/c1-13(25)28-15-7-9-22(3)18-8-10-23(4)17(5-6-21(23)29-14(2)26)16(18)12-20(24-27)19(22)11-15/h11,15-18,21,27H,5-10,12H2,1-4H3/b24-20+/t15-,16?,17?,18?,21-,22?,23?/m0/s1
InChIKeyKHRDZKCXVITDEA-HGAXZQGNSA-N
XLogP4.25
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(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
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 126969034
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123786273

Frequently Asked Questions

What is the IUPAC name of [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 155806746) is [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1C=C2/C(=N/O)CC3C(CCC4(C)C3CC[C@@H]4OC(C)=O)C2(C)CC1.
What is the InChIKey of [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KHRDZKCXVITDEA-HGAXZQGNSA-N. The full InChI is InChI=1S/C23H33NO5/c1-13(25)28-15-7-9-22(3)18-8-10-23(4)17(5-6-21(23)29-14(2)26)16(18)12-20(24-27)19(22)11-15/h11,15-18,21,27H,5-10,12H2,1-4H3/b24-20+/t15-,16?,17?,18?,21-,22?,23?/m0/s1.
What are the key properties of [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 403.52 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E,17S)-17-acetyloxy-6-hydroxyimino-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).