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

C23H26Cl2O6 — CID 122129537

IUPAC[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H26Cl2O6/c1-11(26)31-10-19(29)23(30)5-4-14-13-8-16(24)15-6-12(27)7-18(25)22(15,3)20(13)17(28)9-21(14,23)2/h6-7,13-14,16,20,30H,4-5,8-10H2,1-3H3/t13-,14-,16-,20+,21-,22+,23-/m0/s1
InChIKeyWJEKJGVSQHEYNW-DETSWKJISA-N
MW469.36 g/mol
LogP3.12
Rot. Bonds3

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

[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 122129537) has the molecular formula C23H26Cl2O6 and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID122129537
Molecular FormulaC23H26Cl2O6
Molecular Weight469.36 g/mol
Exact Mass468.11
IUPAC Name[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H26Cl2O6/c1-11(26)31-10-19(29)23(30)5-4-14-13-8-16(24)15-6-12(27)7-18(25)22(15,3)20(13)17(28)9-21(14,23)2/h6-7,13-14,16,20,30H,4-5,8-10H2,1-3H3/t13-,14-,16-,20+,21-,22+,23-/m0/s1
InChIKeyWJEKJGVSQHEYNW-DETSWKJISA-N
XLogP3.12
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(6R,8S,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99567559
[2-[(6S,8S,9R,10R,13S,14R,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036076
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90887761
[2-[(8S,9S,10R,13S,14S,17R)-6,7-dibromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22815960
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[2-[(4S,5R,8S,9R,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029757
[2-[(4S,5R,8S,9S,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029756
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154345713
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 122129537) is [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is WJEKJGVSQHEYNW-DETSWKJISA-N. The full InChI is InChI=1S/C23H26Cl2O6/c1-11(26)31-10-19(29)23(30)5-4-14-13-8-16(24)15-6-12(27)7-18(25)22(15,3)20(13)17(28)9-21(14,23)2/h6-7,13-14,16,20,30H,4-5,8-10H2,1-3H3/t13-,14-,16-,20+,21-,22+,23-/m0/s1.
What are the key properties of [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 469.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,9S,10R,13S,14S,17R)-1,6-dichloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 122129537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).