[(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

C23H31ClO4 — CID 3080592

IUPAC[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15-,16+,17-,18-,21+,22-,23-/m0/s1
InChIKeyQQEHDZXXCDSAFE-JBSAMAPISA-N
MW406.95 g/mol
LogP4.54
Rot. Bonds2

About [(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

[(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 (PubChem CID 3080592) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID3080592
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15-,16+,17-,18-,21+,22-,23-/m0/s1
InChIKeyQQEHDZXXCDSAFE-JBSAMAPISA-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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,10S,13R,14R,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] butanoate
CID 124920582
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
CID 14306876
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
[(3R,8R,9S,10R,13S,14S,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] 4-nitrobenzoate;bis([(8R,9S,10R,13S,14S,17R)-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);bis([(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);[(3R,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;methane;4-nitrobenzoic acid
CID 159577616
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(1S,2R,3S,5R,11R,12S,15R,16S)-15-acetyl-15-acetyloxy-9-chloro-16-methyl-6-oxo-2-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]methyl acetate
CID 56614897

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is QQEHDZXXCDSAFE-JBSAMAPISA-N. The full InChI is InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15-,16+,17-,18-,21+,22-,23-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 3080592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).