[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H34ClFO5 — CID 22822147

IUPAC[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C24H34ClFO5/c1-13-9-18-16-10-19(26)23(29)11-15(31-14(2)27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-25/h15-19,29-30H,1,5-12H2,2-4H3/t15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyQOKLXTROKMPZHP-WPUKRJHDSA-N
MW456.98 g/mol
LogP3.73
Rot. Bonds3

About [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22822147) has the molecular formula C24H34ClFO5 and a molecular weight of 456.98 g/mol. Its IUPAC name is [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22822147
Molecular FormulaC24H34ClFO5
Molecular Weight456.98 g/mol
Exact Mass456.21
IUPAC Name[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C24H34ClFO5/c1-13-9-18-16-10-19(26)23(29)11-15(31-14(2)27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-25/h15-19,29-30H,1,5-12H2,2-4H3/t15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyQOKLXTROKMPZHP-WPUKRJHDSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-16-methylidene-17-propanoyloxy-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-5-yl] propanoate
CID 88758380
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
CID 101344707
[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 117066148
[(2R,4aR,4bR,6aR,6bR,10aS,11aR,11bR,13R,13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 129448612
[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 17388611
[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572884
[(3S,5S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9,11-dichloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154122597
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 22822147) is [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is C=C1C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QOKLXTROKMPZHP-WPUKRJHDSA-N. The full InChI is InChI=1S/C24H34ClFO5/c1-13-9-18-16-10-19(26)23(29)11-15(31-14(2)27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-25/h15-19,29-30H,1,5-12H2,2-4H3/t15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1.
What are the key properties of [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 456.98 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22822147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).