chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

C26H32ClFO7 — CID 18644069

IUPACchloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(C)OC(=O)O[C@]1(C(=O)OCCl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C26H32ClFO7/c1-14(2)34-22(32)35-26(21(31)33-13-27)15(3)10-19-18-7-6-16-11-17(29)8-9-23(16,4)25(18,28)20(30)12-24(19,26)5/h8-9,11,14-15,18-19H,6-7,10,12-13H2,1-5H3/t15-,18+,19+,23+,24+,25+,26+/m1/s1
InChIKeyZOOUTSIGBVGABN-WAQYWSKUSA-N
MW510.99 g/mol
LogP4.85
Rot. Bonds4

About chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18644069) has the molecular formula C26H32ClFO7 and a molecular weight of 510.99 g/mol. Its IUPAC name is chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID18644069
Molecular FormulaC26H32ClFO7
Molecular Weight510.99 g/mol
Exact Mass510.18
IUPAC Namechloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(C)OC(=O)O[C@]1(C(=O)OCCl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C26H32ClFO7/c1-14(2)34-22(32)35-26(21(31)33-13-27)15(3)10-19-18-7-6-16-11-17(29)8-9-23(16,4)25(18,28)20(30)12-24(19,26)5/h8-9,11,14-15,18-19H,6-7,10,12-13H2,1-5H3/t15-,18+,19+,23+,24+,25+,26+/m1/s1
InChIKeyZOOUTSIGBVGABN-WAQYWSKUSA-N
XLogP4.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;dipropan-2-yl hexanedioate
CID 88731228
[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12962579
chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18644007
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
fluoromethyl (8S,9R,10S,11S,13S,14S,16S,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18394587
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanoic acid
CID 88860719
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 174817918

Frequently Asked Questions

What is the IUPAC name of chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate (CID 18644069) is chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is CC(C)OC(=O)O[C@]1(C(=O)OCCl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is ZOOUTSIGBVGABN-WAQYWSKUSA-N. The full InChI is InChI=1S/C26H32ClFO7/c1-14(2)34-22(32)35-26(21(31)33-13-27)15(3)10-19-18-7-6-16-11-17(29)8-9-23(16,4)25(18,28)20(30)12-24(19,26)5/h8-9,11,14-15,18-19H,6-7,10,12-13H2,1-5H3/t15-,18+,19+,23+,24+,25+,26+/m1/s1.
What are the key properties of chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 510.99 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).