chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C25H32ClF3O6S — CID 67855510

IUPACchloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCSCOC1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(OC(=O)C(F)(F)F)C[C@@]21C
InChIInChI=1S/C25H32ClF3O6S/c1-22-8-6-15(30)10-14(22)4-5-16-17-7-9-24(34-13-36-3,20(31)33-12-26)23(17,2)11-18(19(16)22)35-21(32)25(27,28)29/h10,16-19H,4-9,11-13H2,1-3H3/t16-,17-,18?,19-,22-,23-,24?/m0/s1
InChIKeyCBOAYNQKKDHHLB-PMQNDDHDSA-N
MW553.04 g/mol
LogP5.42
Rot. Bonds6

About chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 67855510) has the molecular formula C25H32ClF3O6S and a molecular weight of 553.04 g/mol. Its IUPAC name is chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID67855510
Molecular FormulaC25H32ClF3O6S
Molecular Weight553.04 g/mol
Exact Mass552.16
IUPAC Namechloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCSCOC1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(OC(=O)C(F)(F)F)C[C@@]21C
InChIInChI=1S/C25H32ClF3O6S/c1-22-8-6-15(30)10-14(22)4-5-16-17-7-9-24(34-13-36-3,20(31)33-12-26)23(17,2)11-18(19(16)22)35-21(32)25(27,28)29/h10,16-19H,4-9,11-13H2,1-3H3/t16-,17-,18?,19-,22-,23-,24?/m0/s1
InChIKeyCBOAYNQKKDHHLB-PMQNDDHDSA-N
XLogP5.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

methyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67855538
[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 3885518
[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 629620
chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 18644058
CID 124898168
CID 124898168
methylsulfanylmethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70020946
fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67120957
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 14585156
(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88801549
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 23622613
[(8S,9R,10R,11R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162842520

Frequently Asked Questions

What is the IUPAC name of chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 67855510) is chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CSCOC1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(OC(=O)C(F)(F)F)C[C@@]21C.
What is the InChIKey of chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is CBOAYNQKKDHHLB-PMQNDDHDSA-N. The full InChI is InChI=1S/C25H32ClF3O6S/c1-22-8-6-15(30)10-14(22)4-5-16-17-7-9-24(34-13-36-3,20(31)33-12-26)23(17,2)11-18(19(16)22)35-21(32)25(27,28)29/h10,16-19H,4-9,11-13H2,1-3H3/t16-,17-,18?,19-,22-,23-,24?/m0/s1.
What are the key properties of chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 553.04 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 67855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).