[(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

C26H38ClNO5 — CID 86630523

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC2=CC(=NOCCCCl)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C26H38ClNO5/c1-16(29)32-19-13-18-14-22(28-31-12-6-11-27)24-20-7-5-9-25(20,3)10-8-21(24)26(18,4)23(15-19)33-17(2)30/h14,19-21,23-24H,5-13,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26+/m1/s1
InChIKeyJYGUXRGGOPBMCS-GEBCKKKGSA-N
MW480.05 g/mol
LogP5.42
Rot. Bonds6

About [(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

[(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 (PubChem CID 86630523) has the molecular formula C26H38ClNO5 and a molecular weight of 480.05 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86630523
Molecular FormulaC26H38ClNO5
Molecular Weight480.05 g/mol
Exact Mass479.24
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC2=CC(=NOCCCCl)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C26H38ClNO5/c1-16(29)32-19-13-18-14-22(28-31-12-6-11-27)24-20-7-5-9-25(20,3)10-8-21(24)26(18,4)23(15-19)33-17(2)30/h14,19-21,23-24H,5-13,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26+/m1/s1
InChIKeyJYGUXRGGOPBMCS-GEBCKKKGSA-N
XLogP5.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86761755
[(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
[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
[(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
[(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,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134990945
[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88834569
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC2=CC(=NOCCCCl)[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-(3-chloropropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JYGUXRGGOPBMCS-GEBCKKKGSA-N. The full InChI is InChI=1S/C26H38ClNO5/c1-16(29)32-19-13-18-14-22(28-31-12-6-11-27)24-20-7-5-9-25(20,3)10-8-21(24)26(18,4)23(15-19)33-17(2)30/h14,19-21,23-24H,5-13,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.05 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 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-(3-chloropropoxyimino)-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 86630523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).