(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C28H42Cl2O4Si — CID 91868252

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C28H42Cl2O4Si/c1-17-13-21-20-10-9-18-14-19(31)11-12-25(18,5)27(20,30)23(34-35(7,8)24(2,3)4)15-26(21,6)28(17,33)22(32)16-29/h11-12,14,17,20-21,23,33H,9-10,13,15-16H2,1-8H3/t17-,20+,21+,23+,25+,26+,27+,28+/m1/s1
InChIKeyVBKKFLXCHCLUKB-FPXGWHMRSA-N
MW541.63 g/mol
LogP6.44
Rot. Bonds4

About (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91868252) has the molecular formula C28H42Cl2O4Si and a molecular weight of 541.63 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID91868252
Molecular FormulaC28H42Cl2O4Si
Molecular Weight541.63 g/mol
Exact Mass540.22
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C28H42Cl2O4Si/c1-17-13-21-20-10-9-18-14-19(31)11-12-25(18,5)27(20,30)23(34-35(7,8)24(2,3)4)15-26(21,6)28(17,33)22(32)16-29/h11-12,14,17,20-21,23,33H,9-10,13,15-16H2,1-8H3/t17-,20+,21+,23+,25+,26+,27+,28+/m1/s1
InChIKeyVBKKFLXCHCLUKB-FPXGWHMRSA-N
XLogP6.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793368
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
(8S,9S,10S,11R,13S,14S,16S,17S)-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
CID 51432735
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
[2-[(10S,11S,13S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 68715539
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70581990
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 95162347
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 68517912

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 91868252) is (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VBKKFLXCHCLUKB-FPXGWHMRSA-N. The full InChI is InChI=1S/C28H42Cl2O4Si/c1-17-13-21-20-10-9-18-14-19(31)11-12-25(18,5)27(20,30)23(34-35(7,8)24(2,3)4)15-26(21,6)28(17,33)22(32)16-29/h11-12,14,17,20-21,23,33H,9-10,13,15-16H2,1-8H3/t17-,20+,21+,23+,25+,26+,27+,28+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 541.63 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91868252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).