[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H33NO5 — CID 86630522

IUPAC[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(=NO)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C23H33NO5/c1-13(25)28-16-10-15-11-19(24-27)21-17-6-5-8-22(17,3)9-7-18(21)23(15,4)20(12-16)29-14(2)26/h11,16-18,20-21,27H,5-10,12H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyLHFOSGURRPBVSV-CDSWCQBOSA-N
MW403.52 g/mol
LogP4.25
Rot. Bonds2

About [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 86630522) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID86630522
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(=NO)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C23H33NO5/c1-13(25)28-16-10-15-11-19(24-27)21-17-6-5-8-22(17,3)9-7-18(21)23(15,4)20(12-16)29-14(2)26/h11,16-18,20-21,27H,5-10,12H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyLHFOSGURRPBVSV-CDSWCQBOSA-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 [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-(3-chloropropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86630523
[(8S,9R,10R,13S,14S)-1-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 91068954
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-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 124912059
[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12851145
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67788349
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10319744
[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11890424
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 86630522) is [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC(=NO)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LHFOSGURRPBVSV-CDSWCQBOSA-N. The full InChI is InChI=1S/C23H33NO5/c1-13(25)28-16-10-15-11-19(24-27)21-17-6-5-8-22(17,3)9-7-18(21)23(15,4)20(12-16)29-14(2)26/h11,16-18,20-21,27H,5-10,12H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-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 [(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 86630522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).