[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H31ClO4 — CID 24986179

IUPAC[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=C[C@](O)(Cl)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31ClO4/c1-14(25)23(28-15(2)26)10-8-19-17-6-5-16-13-22(24,27)12-11-20(16,3)18(17)7-9-21(19,23)4/h5-6,13,17-19,27H,7-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyUTWTXACNOXHNHI-KVWWBZGASA-N
MW406.95 g/mol
LogP4.54
Rot. Bonds2

About [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 24986179) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID24986179
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=C[C@](O)(Cl)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31ClO4/c1-14(25)23(28-15(2)26)10-8-19-17-6-5-16-13-22(24,27)12-11-20(16,3)18(17)7-9-21(19,23)4/h5-6,13,17-19,27H,7-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyUTWTXACNOXHNHI-KVWWBZGASA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 14999828
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
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CID 86314178
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 3080592
[(3R,8S,9R,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11872706
[(3S,8R,9S,10R,13S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 42629835
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
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(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 4585627

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 24986179) is [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=C[C@](O)(Cl)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is UTWTXACNOXHNHI-KVWWBZGASA-N. The full InChI is InChI=1S/C23H31ClO4/c1-14(25)23(28-15(2)26)10-8-19-17-6-5-16-13-22(24,27)12-11-20(16,3)18(17)7-9-21(19,23)4/h5-6,13,17-19,27H,7-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 406.95 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 24986179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).