[(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

C24H34Cl2O4 — CID 154122597

IUPAC[(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
SMILESC=C1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C24H34Cl2O4/c1-13-10-19-18-7-6-16-11-17(30-15(3)28)8-9-21(16,4)23(18,26)20(25)12-22(19,5)24(13,29)14(2)27/h16-20,29H,1,6-12H2,2-5H3/t16-,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyFJTYLULTEGQKJH-WIKDVRPQSA-N
MW457.44 g/mol
LogP5.03
Rot. Bonds2

About [(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

[(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 (PubChem CID 154122597) has the molecular formula C24H34Cl2O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154122597
Molecular FormulaC24H34Cl2O4
Molecular Weight457.44 g/mol
Exact Mass456.18
IUPAC Name[(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
SMILESC=C1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C24H34Cl2O4/c1-13-10-19-18-7-6-16-11-17(30-15(3)28)8-9-21(16,4)23(18,26)20(25)12-22(19,5)24(13,29)14(2)27/h16-20,29H,1,6-12H2,2-5H3/t16-,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyFJTYLULTEGQKJH-WIKDVRPQSA-N
XLogP5.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99600305
[(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
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
[(3R,5S,8R,9R,10R,13R,14S,17R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030053
[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45043646
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5,6-dichloro-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70569121
(E)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 70625222
[(3S,5R,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70355733
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(C)=O.
What is the InChIKey of [(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?
The InChIKey is FJTYLULTEGQKJH-WIKDVRPQSA-N. The full InChI is InChI=1S/C24H34Cl2O4/c1-13-10-19-18-7-6-16-11-17(30-15(3)28)8-9-21(16,4)23(18,26)20(25)12-22(19,5)24(13,29)14(2)27/h16-20,29H,1,6-12H2,2-5H3/t16-,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.44 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).