2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C35H59Cl3O4Si — CID 141497862

IUPAC2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(C)[Si](O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCC(Cl)(Cl)Cl)CC[C@@H]32)C1)(C(C)C)C(C)C
InChIInChI=1S/C35H59Cl3O4Si/c1-21(2)43(22(3)4,23(5)6)42-26-14-16-33(8)25(18-26)19-30(39)32-28-12-11-27(34(28,9)17-15-29(32)33)24(7)10-13-31(40)41-20-35(36,37)38/h21-29,32H,10-20H2,1-9H3/t24-,25+,26-,27-,28+,29+,32+,33+,34-/m1/s1
InChIKeyFDJHQHRJUQYFQG-ORODXVBFSA-N
MW678.30 g/mol
LogP10.71
Rot. Bonds10

About 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497862) has the molecular formula C35H59Cl3O4Si and a molecular weight of 678.30 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID141497862
Molecular FormulaC35H59Cl3O4Si
Molecular Weight678.30 g/mol
Exact Mass676.32
IUPAC Name2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(C)[Si](O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCC(Cl)(Cl)Cl)CC[C@@H]32)C1)(C(C)C)C(C)C
InChIInChI=1S/C35H59Cl3O4Si/c1-21(2)43(22(3)4,23(5)6)42-26-14-16-33(8)25(18-26)19-30(39)32-28-12-11-27(34(28,9)17-15-29(32)33)24(7)10-13-31(40)41-20-35(36,37)38/h21-29,32H,10-20H2,1-9H3/t24-,25+,26-,27-,28+,29+,32+,33+,34-/m1/s1
InChIKeyFDJHQHRJUQYFQG-ORODXVBFSA-N
XLogP10.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.30
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 121431658
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-formyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 86739534
trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141497835
phenylmethoxymethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-(phenylmethoxymethoxy)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141423918
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126456186
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497862) is 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC(C)[Si](O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCC(Cl)(Cl)Cl)CC[C@@H]32)C1)(C(C)C)C(C)C.
What is the InChIKey of 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is FDJHQHRJUQYFQG-ORODXVBFSA-N. The full InChI is InChI=1S/C35H59Cl3O4Si/c1-21(2)43(22(3)4,23(5)6)42-26-14-16-33(8)25(18-26)19-30(39)32-28-12-11-27(34(28,9)17-15-29(32)33)24(7)10-13-31(40)41-20-35(36,37)38/h21-29,32H,10-20H2,1-9H3/t24-,25+,26-,27-,28+,29+,32+,33+,34-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 678.30 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).