[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate

C29H32ClFO6 — CID 70470014

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO
InChIInChI=1S/C29H32ClFO6/c1-16-11-19-20-13-22(31)21-12-18(33)9-10-26(21,2)28(20,30)23(34)14-27(19,3)29(16,24(35)15-32)37-25(36)17-7-5-4-6-8-17/h4-10,12,16,19-20,22-23,32,34H,11,13-15H2,1-3H3/t16?,19-,20-,22?,23-,26-,27-,28-,29+/m0/s1
InChIKeyDUCOTWGJOVLEGO-SXWOPCDUSA-N
MW531.02 g/mol
LogP3.98
Rot. Bonds4

About [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 70470014) has the molecular formula C29H32ClFO6 and a molecular weight of 531.02 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID70470014
Molecular FormulaC29H32ClFO6
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO
InChIInChI=1S/C29H32ClFO6/c1-16-11-19-20-13-22(31)21-12-18(33)9-10-26(21,2)28(20,30)23(34)14-27(19,3)29(16,24(35)15-32)37-25(36)17-7-5-4-6-8-17/h4-10,12,16,19-20,22-23,32,34H,11,13-15H2,1-3H3/t16?,19-,20-,22?,23-,26-,27-,28-,29+/m0/s1
InChIKeyDUCOTWGJOVLEGO-SXWOPCDUSA-N
XLogP3.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[(6S,8S,9R,10S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70520424
methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 10144270
[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70363793
methyl 9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 13066505
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492
[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
CID 16738776
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70423821
[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 22794986
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 86292012
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 134498282
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 70470014) is [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is DUCOTWGJOVLEGO-SXWOPCDUSA-N. The full InChI is InChI=1S/C29H32ClFO6/c1-16-11-19-20-13-22(31)21-12-18(33)9-10-26(21,2)28(20,30)23(34)14-27(19,3)29(16,24(35)15-32)37-25(36)17-7-5-4-6-8-17/h4-10,12,16,19-20,22-23,32,34H,11,13-15H2,1-3H3/t16?,19-,20-,22?,23-,26-,27-,28-,29+/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 531.02 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 70470014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).