[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H30Cl2O4 — CID 125031121

IUPAC[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]21C
InChIInChI=1S/C23H30Cl2O4/c1-13(26)22(29-14(2)27)10-8-17-18-6-5-15-11-16(28)7-9-20(15,3)23(18,25)19(24)12-21(17,22)4/h11,17-19H,5-10,12H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyLULGNBXHOOJRRU-XWRAWWFBSA-N
MW441.40 g/mol
LogP4.99
Rot. Bonds2

About [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 125031121) has the molecular formula C23H30Cl2O4 and a molecular weight of 441.40 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID125031121
Molecular FormulaC23H30Cl2O4
Molecular Weight441.40 g/mol
Exact Mass440.15
IUPAC Name[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]21C
InChIInChI=1S/C23H30Cl2O4/c1-13(26)22(29-14(2)27)10-8-17-18-6-5-15-11-16(28)7-9-20(15,3)23(18,25)19(24)12-21(17,22)4/h11,17-19H,5-10,12H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+/m1/s1
InChIKeyLULGNBXHOOJRRU-XWRAWWFBSA-N
XLogP4.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21116691
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70626161
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 21139584
[(8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
CID 70561465
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
CID 54003853
[(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
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 125031121) is [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is LULGNBXHOOJRRU-XWRAWWFBSA-N. The full InChI is InChI=1S/C23H30Cl2O4/c1-13(26)22(29-14(2)27)10-8-17-18-6-5-15-11-16(28)7-9-20(15,3)23(18,25)19(24)12-21(17,22)4/h11,17-19H,5-10,12H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 441.40 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 125031121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).